<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258544</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.34964"
                        y3="0.13195"
                        z3="-0.25345"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.4240"
                        y3="-0.30696"
                        z3="0.09651"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.41882"
                        y3="-0.42504"
                        z3="0.25238"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.87827"
                        y3="0.26579"
                        z3="-0.18453"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.65272"
                        y3="0.34818"
                        z3="-0.23301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1124"
                        y3="-0.5178"
                        z3="0.29588"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.95026"
                        y3="-0.33778"
                        z3="0.21015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.18401"
                        y3="0.43296"
                        z3="-0.28657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.69682"
                        y3="1.36476"
                        z3="0.51484"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.49597"
                        y3="-0.82618"
                        z3="-0.22876"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.44425"
                        y3="-0.52143"
                        z3="1.35482"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.44758"
                        y3="-1.45965"
                        z3="-0.14213"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.91401"
                        y3="0.36166"
                        z3="-1.28878"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.90991"
                        y3="1.30221"
                        z3="0.2022"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.62121"
                        y3="1.38598"
                        z3="0.15086"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.62896"
                        y3="0.43356"
                        z3="-1.33728"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.11474"
                        y3="-0.5943"
                        z3="1.40328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.05745"
                        y3="-1.55834"
                        z3="-0.09258"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.98856"
                        y3="-1.37666"
                        z3="-0.17782"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.97544"
                        y3="-0.4316"
                        z3="1.31225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.16575"
                        y3="0.49796"
                        z3="-1.39824"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16153"
                        y3="1.47647"
                        z3="0.09479"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.85094"
                        y3="2.06944"
                        z3="0.46517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.94454"
                        y3="1.19795"
                        z3="1.57294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.55538"
                        y3="1.8561"
                        z3="0.03014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.76778"
                        y3="-1.20154"
                        z3="0.7680"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2557"
                        y3="-1.68673"
                        z3="-0.87361"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.38095"
                        y3="-0.33681"
                        z3="-0.66627"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.47112"
                        y3="-0.43267"
                        z3="1.10271"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.24676"
                        y3="0.22264"
                        z3="-0.17441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C8H20N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,3,7,4,8,6,2,1/E:(1,2)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s7;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13464.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000258544.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258544</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 9 10 8 29 30 4 5 11 12 6 13 14 7 15 16 17 18 8 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.5016 1.4935 1.4942 1.4939 1.0151 1.0153 1.5332 1.5349 1.1069 1.1076 1.5388 1.109 1.1067 1.5331 1.107 1.1078 1.11 1.112 1.5372 1.1096 1.1064 1.1137 1.1112 1.1021 1.0994 1.1016 1.0992 1.1019 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">6 6 9 8 8 29 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 1 1 1 4 4 17 5 5 5 8 8 19 2 2 2 7 7 21 1 1 1 23 23 24 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">9 10 10 29 30 30 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">111.1324 110.4032 110.0264 110.7346 110.2336 106.9466 111.2846 110.0286 109.959 109.8976 109.6963 105.8304 111.1066 110.4863 110.2792 109.2101 110.1735 105.431 111.3187 109.8607 109.6823 110.0793 109.923 105.8303 109.043 113.1443 108.5307 110.3797 109.135 106.505 111.194 110.3067 110.1901 109.1929 110.2517 105.5517 109.5715 107.3656 113.1965 109.7945 110.1029 106.7038 109.0374 114.9737 108.8444 108.2603 107.0487 108.393 115.065 108.8945 108.9553 108.5364 108.2467 106.8359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 29 29 29 30 30 30 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 17 18 4 17 18 23 24 25 23 24 25 26 27 28 26 27 28 7 21 22 7 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 18 8 19 20 8 19 20 8 19 20 2 21 22 2 21 22 2 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-77.4936 45.7492 163.7276 160.1294 -76.6278 41.3505 58.7925 -62.9675 175.2465 -178.6126 59.6274 -62.1586 60.0826 -61.9918 -178.1744 -62.9412 174.9843 58.8017 -58.2471 -177.4402 65.0663 -176.3917 64.4151 -53.0783 179.6111 58.2305 -57.9283 -58.3306 -179.7112 64.1299 57.8555 -63.5251 -179.6839 179.6838 57.488 -58.4403 57.5497 -64.6461 179.4256 -58.408 179.3962 63.4679 -175.2539 59.8705 -56.8532 -53.1289 -178.0045 65.2717 62.2244 -62.6512 -179.3749 179.5646 58.2691 -57.8775 -58.3661 -179.6616 64.1918 57.8284 -63.4671 -179.6137 -176.7536 -59.0681 58.127 -54.8085 62.8769 -179.9279 60.724 178.4095 -64.3954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 24580 LenC2= 4556 LenP2D= 15210.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 1.76D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 162</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00094 0.00229 0.00281 0.00313 0.00326 0.00379 0.00417 0.00458 0.00562 0.01945 0.02286 0.03412 0.03439 0.03444 0.03520 0.04140 0.04201 0.04768 0.04775 0.04782 0.04834 0.05409 0.05510 0.06864 0.06893 0.06989 0.07287 0.08255 0.08390 0.08394 0.08416 0.08936 0.09498 0.12100 0.12220 0.12251 0.12274 0.12599 0.12933 0.15775 0.15900 0.16000 0.16012 0.16023 0.16111 0.16211 0.16658 0.18496 0.19736 0.21029 0.21770 0.21785 0.21943 0.23487 0.23685 0.28101 0.28849 0.29014 0.29084 0.29204 0.30759 0.32239 0.32377 0.32471 0.32614 0.32694 0.32703 0.32836 0.32873 0.32921 0.32933 0.32941 0.33006 0.33319 0.33429 0.33479 0.33620 0.33752 0.34227 0.34630 0.34781 0.36122 0.45169 0.45961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24777615D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134740 0.00000111 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.80435 2.79093 2.79195 2.79349 1.93813 1.93654 2.92128 2.92045 2.09885 2.09734 2.91473 2.09331 2.09429 2.91921 2.09847 2.09783 2.12476 2.09416 2.91415 2.09212 2.10055 2.09297 2.11528 2.08376 2.11973 2.08789 2.11885 2.08792 2.08833 1.97705 1.94863 1.94520 1.98152 1.99839 1.95001 1.97397 1.91180 1.90850 1.90542 1.90529 1.85507 1.95773 1.91955 1.89839 1.89064 1.92832 1.86711 1.97362 1.90632 1.90543 1.91206 1.90777 1.85487 1.98560 1.94477 1.87084 1.90414 1.89187 1.86155 1.97394 1.92575 1.90586 1.88978 1.90522 1.85972 1.93341 1.88343 1.98788 1.90050 1.89480 1.86091 1.92655 1.97369 1.90930 1.88678 1.88029 1.88449 1.98073 1.91409 1.91511 1.88349 1.88240 1.88538 -1.13895 1.02248 3.05308 2.93109 -1.19067 0.83994 1.05480 -1.06136 3.12088 -3.01344 1.15359 -0.94735 1.11654 -0.99122 -3.05956 -1.11381 3.06162 0.99328 -1.04237 -3.12131 1.09949 2.97268 0.89375 -1.16865 -3.10908 1.06879 -0.97070 -0.97942 -3.08474 1.15896 1.04700 -1.05832 -3.09781 -3.12097 1.02824 -0.99315 1.02898 -1.10499 -3.12637 -0.99207 -3.12604 1.13576 -2.98594 1.11397 -0.90673 -0.86398 -3.04726 1.21523 1.17593 -1.00735 -3.02804 -3.13320 1.03037 -1.00810 -1.00243 -3.12205 1.12266 1.02348 -1.09614 -3.13461 -3.13812 -1.06951 0.95006 -0.99835 1.07026 3.08983 1.01962 3.08822 -1.17539</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00001 0.00002 -0.00002 0.00006 0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00015 -0.00011 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00005 -0.00011 0.00001 0.00000 0.00002 0.00004 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00008 -0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00007 0.00004 0.00003 0.00004 0.00010 0.00009 0.00010 0.00000 0.00005 0.00009 -0.00006 -0.00001 0.00003 -0.00002 0.00003 -0.00007 0.00004 0.00009 -0.00001 0.00030 0.00034 0.00027 0.00072 0.00076 0.00069 0.00046 0.00053 0.00048 0.00046 0.00052 0.00047 0.00045 0.00052 0.00047 0.00040 0.00042 0.00039 0.00041 0.00043 0.00040 0.00041 0.00043 0.00041 0.00015 0.00018 0.00016 0.00010 0.00014 0.00012 0.00015 0.00018 0.00016 0.00047 0.00051 0.00049 0.00045 0.00049 0.00047 0.00047 0.00051 0.00049 0.00024 0.00019 0.00028 0.00020 0.00015 0.00024 0.00025 0.00020 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00011 -0.00006 -0.00005 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00010 0.00004 0.00016 -0.00006 -0.00004 -0.00008 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00007 0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00000 0.00000 0.00008 0.00005 -0.00004 -0.00003 -0.00003 -0.00005 0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00004 -0.00004 -0.00004 -0.00006 0.00008 0.00002 0.00003 -0.00007 -0.00004 -0.00004 0.00062 0.00068 0.00063 0.00028 0.00035 0.00029 0.00010 0.00009 0.00009 0.00037 0.00036 0.00036 0.00016 0.00017 0.00018 -0.00014 -0.00012 -0.00011 0.00023 0.00025 0.00024 0.00044 0.00046 0.00044 -0.00006 -0.00008 -0.00006 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00052 0.00046 0.00046 0.00048 0.00042 0.00042 0.00045 0.00040 0.00040 0.00062 0.00052 0.00061 0.00058 0.00048 0.00056 0.00064 0.00053 0.00062 0.00003 0.00005 0.00005 0.00009 0.00011 0.00010 0.00011 0.00013 0.00013 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00009 0.00008 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00012 -0.00005 -0.00006 0.00011 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00008 0.00002 0.00014 -0.00021 -0.00015 -0.00019 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00002 -0.00009 -0.00004 0.00001 0.00003 0.00006 0.00004 -0.00007 0.00004 -0.00002 0.00004 0.00000 0.00002 0.00008 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00007 -0.00004 -0.00001 -0.00006 -0.00001 0.00004 -0.00013 0.00002 0.00001 0.00001 0.00005 0.00005 0.00002 0.00002 0.00003 -0.00005 0.00004 -0.00006 0.00003 0.00004 0.00004 -0.00009 -0.00006 0.00003 0.00066 0.00071 0.00067 0.00038 0.00044 0.00040 0.00010 0.00014 0.00018 0.00031 0.00035 0.00039 0.00014 0.00021 0.00012 -0.00010 -0.00003 -0.00012 0.00054 0.00059 0.00051 0.00116 0.00121 0.00113 0.00040 0.00045 0.00042 0.00045 0.00049 0.00047 0.00045 0.00049 0.00046 0.00092 0.00089 0.00085 0.00089 0.00085 0.00082 0.00087 0.00084 0.00080 0.00077 0.00070 0.00076 0.00068 0.00061 0.00068 0.00078 0.00071 0.00078 0.00051 0.00056 0.00054 0.00054 0.00060 0.00057 0.00058 0.00064 0.00062 0.00037 0.00032 0.00041 0.00033 0.00027 0.00036 0.00034 0.00029 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.80423 2.79088 2.79189 2.79360 1.93817 1.93658 2.92129 2.92044 2.09885 2.09733 2.91473 2.09331 2.09428 2.91922 2.09847 2.09782 2.12480 2.09417 2.91412 2.09212 2.10055 2.09297 2.11525 2.08376 2.11977 2.08788 2.11890 2.08793 2.08831 1.97713 1.94865 1.94534 1.98131 1.99824 1.94982 1.97399 1.91180 1.90846 1.90545 1.90527 1.85508 1.95764 1.91951 1.89840 1.89067 1.92838 1.86715 1.97355 1.90636 1.90540 1.91210 1.90777 1.85489 1.98568 1.94478 1.87081 1.90413 1.89183 1.86152 1.97401 1.92571 1.90585 1.88972 1.90521 1.85976 1.93327 1.88344 1.98789 1.90051 1.89485 1.86096 1.92656 1.97371 1.90934 1.88673 1.88033 1.88443 1.98076 1.91412 1.91516 1.88340 1.88234 1.88542 -1.13829 1.02319 3.05376 2.93148 -1.19023 0.84033 1.05490 -1.06122 3.12106 -3.01312 1.15394 -0.94696 1.11668 -0.99101 -3.05944 -1.11391 3.06158 0.99315 -1.04184 -3.12071 1.10000 2.97384 0.89496 -1.16752 -3.10868 1.06924 -0.97028 -0.97897 -3.08424 1.15942 1.04745 -1.05782 -3.09735 -3.12006 1.02912 -0.99230 1.02987 -1.10413 -3.12555 -0.99120 -3.12520 1.13656 -2.98517 1.11467 -0.90596 -0.86329 -3.04664 1.21591 1.17672 -1.00663 -3.02726 -3.13269 1.03093 -1.00756 -1.00190 -3.12146 1.12323 1.02406 -1.09550 -3.13400 -3.13774 -1.06919 0.95047 -0.99802 1.07054 3.09020 1.01995 3.08851 -1.17501</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000006 0.005786 0.001347</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.808482e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 9 10 8 29 30 4 5 11 12 6 13 14 7 15 16 17 18 8 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.484 1.4769 1.4774 1.4782 1.0256 1.0248 1.5459 1.5454 1.1107 1.1099 1.5424 1.1077 1.1082 1.5448 1.1105 1.1101 1.1244 1.1082 1.5421 1.1071 1.1116 1.1076 1.1194 1.1027 1.1217 1.1049 1.1212 1.1049 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">6 6 9 8 8 29 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 1 1 1 4 4 17 5 5 5 8 8 19 2 2 2 7 7 21 1 1 1 23 23 24 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">9 10 10 29 30 30 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">113.2769 111.6482 111.4518 113.5329 114.4991 111.7274 113.1 109.538 109.3492 109.1727 109.165 106.2876 112.1696 109.9821 108.7696 108.3255 110.4847 106.9776 113.08 109.2241 109.1729 109.553 109.3071 106.2761 113.7667 111.4269 107.1911 109.0993 108.396 106.659 113.0985 110.3374 109.1975 108.2765 109.1611 106.554 110.7761 107.9124 113.8969 108.8907 108.5639 106.6223 110.3831 113.0842 109.395 108.1047 107.7328 107.9732 113.4877 109.6691 109.728 107.916 107.8533 108.0246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 29 29 29 30 30 30 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">4 17 18 4 17 18 23 24 25 23 24 25 26 27 28 26 27 28 7 21 22 7 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 18 8 19 20 8 19 20 8 19 20 2 21 22 2 21 22 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-65.2569 58.5838 174.9288 167.9392 -68.2201 48.1249 60.4355 -60.8115 178.8133 -172.6571 66.0959 -54.2794 63.9729 -56.7925 -175.2996 -63.8169 175.4177 56.9106 -59.7235 -178.8376 62.9959 170.3219 51.2078 -66.9587 -178.1372 61.2371 -55.6172 -56.1167 -176.7424 66.4032 59.9887 -60.637 -177.4913 -178.8187 58.9137 -56.9032 58.9565 -63.3111 -179.128 -56.8413 -179.1089 65.0742 -171.0817 63.8256 -51.9517 -49.5023 -174.595 69.6277 67.376 -57.7167 -173.494 -179.5189 59.0358 -57.7599 -57.4352 -178.8806 64.3237 58.6409 -62.8044 -179.6001 -179.8009 -61.2784 54.4345 -57.201 61.3215 177.0343 58.4197 176.9422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.349638"
                                 y3="0.131946"
                                 z3="-0.253447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.424003"
                                 y3="-0.306958"
                                 z3="0.096509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.418821"
                                 y3="-0.425043"
                                 z3="0.252383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.878265"
                                 y3="0.265787"
                                 z3="-0.184526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.65272"
                                 y3="0.348177"
                                 z3="-0.233005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.112396"
                                 y3="-0.517798"
                                 z3="0.295876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.950261"
                                 y3="-0.33778"
                                 z3="0.21015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.18401"
                                 y3="0.432964"
                                 z3="-0.286573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.696819"
                                 y3="1.364764"
                                 z3="0.514842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.495973"
                                 y3="-0.826179"
                                 z3="-0.228761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.444254"
                                 y3="-0.521431"
                                 z3="1.354821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.447577"
                                 y3="-1.459652"
                                 z3="-0.142126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.914012"
                                 y3="0.361659"
                                 z3="-1.288777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.90991"
                                 y3="1.302207"
                                 z3="0.202204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.621208"
                                 y3="1.385979"
                                 z3="0.150858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.628964"
                                 y3="0.433563"
                                 z3="-1.337279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.114737"
                                 y3="-0.594304"
                                 z3="1.403281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.057446"
                                 y3="-1.558338"
                                 z3="-0.092579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.988564"
                                 y3="-1.376657"
                                 z3="-0.177815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.975441"
                                 y3="-0.431602"
                                 z3="1.312247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.16575"
                                 y3="0.497958"
                                 z3="-1.39824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.161532"
                                 y3="1.476468"
                                 z3="0.09479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.850935"
                                 y3="2.069436"
                                 z3="0.465167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.944539"
                                 y3="1.197949"
                                 z3="1.572938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.555378"
                                 y3="1.856104"
                                 z3="0.030135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.767785"
                                 y3="-1.20154"
                                 z3="0.768001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.255696"
                                 y3="-1.686728"
                                 z3="-0.873606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.380954"
                                 y3="-0.33681"
                                 z3="-0.666272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.471124"
                                 y3="-0.432673"
                                 z3="1.102712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.246755"
                                 y3="0.222635"
                                 z3="-0.174409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,3,7,4,8,6,2,1/E:(1,2)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s7;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2230681 0.3030844 0.2950711</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             rows="140">1.15955 0.83075 0.84391 0.76370 0.89461 0.90085 1.16836 0.08312 0.06609 0.37670 1.15944 0.83098 0.84720 0.79143 0.91359 1.13820 0.99677 0.16443 0.47481 0.22171 1.17428 0.81422 0.72345 0.61265 0.86685 0.89061 0.90544 0.05025 0.15888 0.17837 1.17429 0.81418 0.72550 0.60501 0.86006 0.88853 0.91324 0.05221 0.15454 0.19943 1.17428 0.81422 0.72399 0.61157 0.86537 0.89041 0.90666 0.04825 0.15430 0.18823 1.17438 0.81415 0.73225 0.63234 0.81582 0.89267 0.90682 0.03248 0.15207 0.22196 1.17429 0.81421 0.72578 0.60352 0.86267 0.89689 0.90266 0.05526 0.16530 0.16763 1.17437 0.81427 0.73136 0.62387 0.80837 0.88210 0.92143 0.06595 0.16618 0.23346 1.17429 0.81431 0.73489 0.68648 0.94008 0.83955 0.90012 0.22265 0.13015 0.18858 1.17430 0.81430 0.73562 0.67895 0.85593 0.88288 0.93825 0.15443 0.17757 0.21891 0.51528 0.29398 0.51467 0.28925 0.51109 0.27052 0.51681 0.28434 0.51526 0.29336 0.51436 0.28761 0.51574 0.29695 0.51468 0.27635 0.51081 0.26909 0.51561 0.29823 0.51424 0.27513 0.51730 0.29942 0.51578 0.25771 0.51600 0.28997 0.51464 0.26001 0.51675 0.28913 0.51509 0.25567 0.51473 0.26388 0.51208 0.23678 0.51348 0.22604</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1847 1.1160 1.7366</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0725</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.8153 -66.0516 -65.4831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.9520 1.5276 0.1632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6347 -1.6016 -1.0331 8.9520 1.5276 0.1632</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.5738 -2.3360 -5.0997 -13.0560 45.1225 29.2772 12.5327 -3.1530 -3.1239 -8.0372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4126.3735 -297.3743 -157.0990 278.1113 157.4991 25.8672 0.3391 22.4062 -7.0193 -846.4603 -759.0858 -79.5990 -26.8423 15.6083 8.2000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.423698"
                                 y3="0.066832"
                                 z3="-0.248778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.475383"
                                 y3="-0.304207"
                                 z3="0.118791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.413182"
                                 y3="-0.42436"
                                 z3="0.189251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.901811"
                                 y3="0.308955"
                                 z3="-0.161134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.676232"
                                 y3="0.387666"
                                 z3="-0.176394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.147738"
                                 y3="-0.499808"
                                 z3="0.25431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.990054"
                                 y3="-0.357636"
                                 z3="0.147244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.25069"
                                 y3="0.457047"
                                 z3="-0.206538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.740173"
                                 y3="1.390967"
                                 z3="0.323701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.545679"
                                 y3="-0.878734"
                                 z3="-0.075896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.430779"
                                 y3="-0.656979"
                                 z3="1.275139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.441932"
                                 y3="-1.400221"
                                 z3="-0.338637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.953674"
                                 y3="0.492566"
                                 z3="-1.252312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.9001"
                                 y3="1.300384"
                                 z3="0.334127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.656413"
                                 y3="1.357641"
                                 z3="0.363869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.650841"
                                 y3="0.63373"
                                 z3="-1.258605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.159501"
                                 y3="-0.60849"
                                 z3="1.373358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.056222"
                                 y3="-1.522235"
                                 z3="-0.163227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.03244"
                                 y3="-1.318507"
                                 z3="-0.401031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.010296"
                                 y3="-0.609495"
                                 z3="1.229706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.253786"
                                 y3="0.658043"
                                 z3="-1.295696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.186542"
                                 y3="1.451903"
                                 z3="0.302484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.949793"
                                 y3="2.117303"
                                 z3="0.071433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.852998"
                                 y3="1.372109"
                                 z3="1.439568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.687378"
                                 y3="1.760685"
                                 z3="-0.108539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.774913"
                                 y3="-1.108755"
                                 z3="0.997295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.311378"
                                 y3="-1.830909"
                                 z3="-0.585038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.459719"
                                 y3="-0.461064"
                                 z3="-0.535588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.55078"
                                 y3="-0.554249"
                                 z3="1.110598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.341925"
                                 y3="0.11392"
                                 z3="-0.233963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,3,7,4,8,6,2,1/E:(1,2)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s7;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.914394 0.000000 3.892915 5.064117 0.000000 2.535000 6.412716 1.545874 0.000000 5.110525 3.872902 1.545438 2.579289 0.000000 1.484000 7.626834 2.562856 1.542409 3.949159 0.000000 6.439970 2.486067 2.578078 3.960561 1.544779 5.140873 0.000000 7.684419 1.478249 3.957271 5.154828 2.575569 6.485972 1.542101 0.000000 1.476896 9.372410 4.534738 3.076055 5.531198 2.472993 6.955911 8.062707 0.000000 1.477438 10.039406 4.986688 3.833490 6.350279 2.450050 7.557023 8.898173 2.441323 0.000000 4.207520 5.187448 1.110664 2.184423 2.179308 2.777687 2.812763 4.245955 4.743012 5.161357 0.000000 4.135628 5.171664 1.109863 2.181384 2.178613 2.805124 2.795708 4.239520 5.071432 5.021677 1.776740 0.000000 2.699880 6.621748 2.187956 1.107732 2.843415 2.163447 4.270197 5.308513 3.324984 4.020810 3.102607 2.522927 0.000000 2.868794 6.577831 2.172657 1.108249 2.780499 2.191725 4.232877 5.247302 2.841536 4.266956 2.547157 3.089810 1.781075 0.000000 5.277220 4.172091 2.179827 2.814228 1.110464 4.234818 2.183507 2.804766 5.396838 6.607625 2.528099 3.094233 3.189506 2.557327 0.000000 5.205004 4.171819 2.178908 2.797490 1.110123 4.242996 2.180071 2.810209 5.669226 6.487156 3.094243 2.538653 2.608345 3.080344 1.776654 0.000000 2.164620 7.743254 2.838082 2.185900 4.255221 1.124375 5.299452 6.687450 2.756471 2.804856 2.592595 3.213288 3.092003 2.511949 4.409755 4.794689 0.000000 2.098200 7.634671 2.725348 2.164700 4.192745 1.108183 5.188215 6.610338 3.399931 2.572764 3.000456 2.507276 2.541877 3.090494 4.728126 4.426099 1.790723 0.000000 6.604852 2.695736 2.829920 4.264330 2.191070 5.285261 1.107102 2.162072 7.330401 7.597828 3.164775 2.592547 4.460243 4.781623 3.104883 2.540764 5.532525 5.098288 0.000000 6.636235 2.721027 2.803894 4.252360 2.179718 5.250594 1.111561 2.176899 7.098698 7.672668 2.580353 3.111501 4.804998 4.443073 2.540138 3.096033 5.171792 5.333194 1.778340 0.000000 7.771057 2.102142 4.257570 5.290488 2.823070 6.687499 2.170414 1.107553 8.189200 9.015551 4.791018 4.436512 5.210269 5.443479 3.160687 2.603323 7.061034 6.771432 2.489751 3.087163 0.000000 7.754874 2.186041 4.215618 5.235705 2.768318 6.628318 2.174883 1.119356 7.926978 9.045812 4.415789 4.750553 5.455231 5.088997 2.532629 3.088072 6.757533 6.930692 3.082541 2.548070 1.785754 0.000000 2.128745 8.766387 4.217052 2.741978 4.945015 2.743357 6.435281 7.394638 1.102681 3.397763 4.535837 4.903563 2.894229 2.222072 4.677578 5.013563 3.122422 3.754966 6.914848 6.655800 7.475963 7.171013 0.000000 2.176823 9.569388 4.794881 3.521655 5.844044 2.795858 7.175617 8.319662 1.121715 2.800488 4.742888 5.412417 4.052887 3.153847 5.613461 6.173944 2.606739 3.764915 7.618168 7.146720 8.585541 8.119947 1.800802 0.000000 2.117945 10.372905 5.556870 4.054726 6.510401 3.419249 7.968416 9.033168 1.104862 2.643421 5.827109 6.029436 4.105714 3.840743 6.374111 6.539548 3.768179 4.207557 8.316403 8.164731 9.086780 8.888799 1.782910 1.801060 0.000000 2.181853 10.319284 5.295060 4.284015 6.725629 2.797301 7.847386 9.239180 2.788014 1.121248 5.232641 5.393064 4.714533 4.610630 6.917101 7.029626 2.689250 2.984804 7.934360 7.804662 9.481391 9.345983 3.820436 2.683322 3.076397 0.000000 2.121902 9.930100 4.989927 4.047699 6.398480 2.675383 7.484496 8.870570 3.395963 1.104880 5.227469 4.779139 4.137387 4.720877 6.832409 6.486617 3.155978 2.314937 7.363972 7.641470 8.947734 9.153098 4.227676 3.816866 3.642523 1.800041 0.000000 2.122808 10.955787 5.917575 4.637636 7.195218 3.405093 8.477948 9.759264 2.669313 1.105095 6.165637 5.979155 4.661281 4.964798 7.399732 7.230587 3.815396 3.584484 8.536397 8.653291 9.807259 9.869760 3.649134 3.137406 2.390617 1.799498 1.788186 0.000000 9.098072 1.025616 5.221175 6.633126 4.189950 7.746184 2.742997 2.108982 9.524961 10.171113 5.123674 5.377386 6.999078 6.756954 4.402162 4.715289 7.714948 7.773423 3.034988 2.543875 2.990335 2.557116 8.970886 9.604693 10.567171 10.341192 10.087974 11.133270 0.000000 9.765748 1.024773 5.968153 7.246726 4.674071 8.525810 3.406277 2.119375 10.177943 10.933904 6.149253 6.092084 7.376053 7.360526 4.884493 4.829737 8.682142 8.556335 3.610048 3.710176 2.404926 2.593000 9.510143 10.407699 11.152268 11.251444 10.835058 11.819491 1.697116 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.3155676 0.2963316 0.2872290</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 136 136 137 137 137 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 24580 LenC2= 4541 LenP2D= 15142.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 1.85D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 136 137 137 137 137 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-425.443034742291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.529884634862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086849892571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.718632365188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188747730326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.718747469688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115104500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721360842312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002613372624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721373946081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013103769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721378772488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004826407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721431087807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052315319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721431192065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721431201770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721431218527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721431218829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721431218856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721431218845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-425.721431219</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.235660823350e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.059664371262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.748501227348e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79090 IEndB=       79090 NGot=   939524096 MDV=   890731622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731622 LenY=   890711581</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.26473663e-02 4.39063453e-01 6.83226471e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007936697 -0.009218412 0.016570431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007304252 0.005145728 -0.006565306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187585 0.004901262 -0.002154208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532051 -0.005081599 0.001626029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101346 -0.004173931 0.002978267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652363 0.007028772 -0.016903039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004152825 0.002294301 -0.006868456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006395977 -0.010368473 -0.002910648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005186780 0.001817264 -0.016913762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004344805 0.007303392 -0.014446273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493813 0.000834796 0.002174578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032615 -0.000739271 -0.001564588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267715 -0.002643698 0.001379160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001575310 0.000056148 0.002207939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339847 0.001463332 0.001709798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121011 -0.001128912 -0.000981805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698296 0.001010700 0.005709031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001013991 0.003313908 -0.000722507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001140943 0.002139533 -0.001485343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000266123 0.002010337 0.003074603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449988 -0.000934681 0.004008495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002188026 0.003111977 0.002219574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173168 0.001028066 0.000741791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002033003 -0.004732848 0.010567228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002351272 0.000611491 -0.000534318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200698 -0.002550986 0.011060551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001071793 -0.002239797 -0.000212267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002423435 0.001492596 -0.000022285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002283679 -0.005280133 0.014015167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012806387 0.003529138 -0.007757837</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016913762</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005474259</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726495729755</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726529218424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033488669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726529043522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000174902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726529502143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726529509525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726529510817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726529510865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726529510866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-425.726529511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.233868886409e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.053660685543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.719480436023e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79090 IEndB=       79090 NGot=   939524096 MDV=   890731622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731622 LenY=   890711581</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-13.980725 -13.963700 -9.911145 -9.908652 -9.903134 -9.902155 -9.884667 -9.884110 -9.881574 -9.880861 -0.826075 -0.788507 -0.716852 -0.675396 -0.628116 -0.623167 -0.572097 -0.527466 -0.510032 -0.502355 -0.434347 -0.422730 -0.414200 -0.405078 -0.396348 -0.386707 -0.374642 -0.349126 -0.343529 -0.337721 -0.326891 -0.315221 -0.313769 -0.306911 -0.292218 -0.279175 -0.276640 -0.269635 -0.267707 -0.165822 -0.152109 0.069474 0.079145 0.090490 0.094038 0.109616 0.112669 0.119936 0.128965 0.135978 0.145063 0.146093 0.154477 0.156230 0.163148 0.170730 0.177158 0.182877 0.192261 0.196047 0.198106 0.202391 0.210714 0.217949 0.227281 0.234345 0.245098 0.246130 0.251639 0.262207 0.269124 0.279745 0.302534 0.310871 0.313449 0.317385 0.331224 0.341813 0.347332 0.362182 0.369101 0.381722 0.389322 0.397176 0.422817 0.430797 0.452087 0.455335 0.470821 0.497662 0.511826 0.521086 0.533721 0.552212 0.587609 0.631887 0.662028 0.735745 0.763286 0.808791 0.851792 0.864843 0.895081 0.920264 0.944135 0.950134 0.972734 0.981742 0.988103 1.003110 1.012631 1.022215 1.029734 1.053865 1.079626 1.104013 1.127485 1.130901 1.145736 1.166916 1.176079 1.189415 1.201389 1.231339 1.259813 1.286574 1.336088 1.410051 1.488331 1.557836 22.489664 22.546925 22.579529 22.601242 22.616831 22.656743 22.683899 22.693536 31.475352 31.539226</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">22.050144 22.050159 15.960231 15.958740 15.957747 15.957750 15.958378 15.958198 15.957481 15.957757 1.745406 1.766067 1.359452 1.433704 1.416560 1.484983 1.509817 1.483068 1.174004 1.356470 1.114495 0.941028 1.154601 1.004651 1.185095 1.168631 1.084520 1.096362 1.164574 1.058390 1.249779 1.167277 1.308428 1.126038 1.237748 1.175500 1.133275 1.021784 1.540134 1.613034 1.651983 1.145870 1.116325 0.919141 1.166785 1.141230 1.339953 1.085825 1.214479 1.170314 1.156174 1.114550 1.193669 0.960183 1.178826 1.226522 1.043183 1.288712 1.263296 1.248816 1.107346 1.178849 1.245626 1.313509 1.451608 1.457055 1.573603 1.408949 1.395381 1.535181 1.447280 1.613061 1.234417 1.048114 1.520204 1.354806 1.082089 1.634912 1.503043 1.987634 1.837857 1.596874 2.057255 2.134131 1.658443 2.134363 2.090819 1.677388 2.203327 2.652004 2.197074 2.231598 2.009002 2.149929 1.756511 1.896794 2.161470 2.277375 2.216516 2.343626 3.040685 2.904069 2.637418 3.073560 3.009064 3.237529 3.021090 2.595645 3.074131 2.695372 2.944665 2.986668 2.583474 2.543844 2.591053 2.546002 2.634741 2.592235 2.607471 2.566388 2.561832 2.677330 2.665873 2.644457 2.849087 2.673156 3.000784 3.300886 3.336618 3.201016 57.409178 57.396189 57.408763 57.397363 57.405499 57.393086 57.380161 57.372112 80.073699 80.072128</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.233868886409D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT927.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:46:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.087641 -0.538557 -0.374997 -0.386996 -0.377283 -0.374936 -0.368217 -0.421358 -0.631096 -0.631138 0.190742 0.196088 0.218391 0.198853 0.191385 0.198036 0.187305 0.208976 0.220101 0.186159 0.210638 0.183281 0.226507 0.194031 0.225352 0.194127 0.229240 0.221391 0.251138 0.260478</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.90216 -9.88467 -9.88411 -9.88157 -9.88086 -0.82608 -0.78851 -0.71685 -0.67540 -0.62812 -0.62317 -0.57210 -0.52747 -0.51003 -0.50235 -0.43435 -0.42273 -0.41420 -0.40508 -0.39635 -0.38671 -0.37464 -0.34913 -0.34353 -0.33772 -0.32689 -0.31522 -0.31377 -0.30691 -0.29222 -0.27918 -0.27664 -0.26963 -0.26771 -0.16582 -0.15211</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.06947 0.07914 0.09049 0.09404 0.10962 0.11267 0.11994 0.12896 0.13598 0.14506 0.14609 0.15448 0.15623 0.16315 0.17073 0.17716 0.18288 0.19226 0.19605 0.19811 0.20239 0.21071 0.21795 0.22728 0.23435 0.24510 0.24613 0.25164 0.26221 0.26912 0.27974 0.30253 0.31087 0.31345 0.31738 0.33122 0.34181 0.34733 0.36218 0.36910 0.38172 0.38932 0.39718 0.42282 0.43080 0.45209 0.45533 0.47082 0.49766 0.51183 0.52109 0.53372 0.55221 0.58761 0.63189 0.66203 0.73575 0.76329 0.80879 0.85179 0.86484 0.89508 0.92026 0.94413 0.95013 0.97273 0.98174 0.98810 1.00311 1.01263 1.02221 1.02973 1.05386 1.07963 1.10401 1.12748 1.13090 1.14574 1.16692 1.17608 1.18941 1.20139 1.23134 1.25981 1.28657 1.33609 1.41005 1.48833 1.55784 22.48966 22.54692 22.57953 22.60124 22.61683 22.65674 22.68390 22.69354 31.47535 31.53923</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-13.98073 -13.96370 -9.91114 -9.90865 -9.90313 -9.90216 -9.88467 -9.88411 -9.88157 -9.88086 -0.82608 -0.78851 -0.71685 -0.67540 -0.62812 -0.62317 -0.57210 -0.52747 -0.51003 -0.50235 -0.43435 -0.42273 -0.41420 -0.40508 -0.39635 -0.38671 -0.37464 -0.34913 -0.34353 -0.33772 -0.32689 -0.31522 -0.31377 -0.30691 -0.29222 -0.27918 -0.27664 -0.26963 -0.26771 -0.16582 -0.15211 0.06947 0.07914 0.09049 0.09404 0.10962 0.11267 0.11994 0.12896 0.13598 0.14506 0.14609 0.15448 0.15623 0.16315 0.17073 0.17716 0.18288 0.19226 0.19605 0.19811 0.20239 0.21071 0.21795 0.22728 0.23435 0.24510 0.24613 0.25164 0.26221 0.26912 0.27974 0.30253 0.31087 0.31345 0.31738 0.33122 0.34181 0.34733 0.36218 0.36910 0.38172 0.38932 0.39718 0.42282 0.43080 0.45209 0.45533 0.47082 0.49766 0.51183 0.52109 0.53372 0.55221 0.58761 0.63189 0.66203 0.73575 0.76329 0.80879 0.85179 0.86484 0.89508 0.92026 0.94413 0.95013 0.97273 0.98174 0.98810 1.00311 1.01263 1.02221 1.02973 1.05386 1.07963 1.10401 1.12748 1.13090 1.14574 1.16692 1.17608 1.18941 1.20139 1.23134 1.25981 1.28657 1.33609 1.41005 1.48833 1.55784 22.48966 22.54692 22.57953 22.60124 22.61683 22.65674 22.68390 22.69354 31.47535 31.53923</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.15941 0.83092 0.83393 0.73204 0.89621 0.89546 1.21293 0.06970 0.04014 0.40652 1.15931 0.83120 0.83264 0.76680 0.91726 1.14570 1.01041 0.17513 0.48059 0.25155 1.17431 0.81423 0.72302 0.62157 0.85737 0.88497 0.90908 0.04762 0.15549 0.18127 1.17429 0.81420 0.72443 0.61534 0.85584 0.88622 0.91678 0.05438 0.15245 0.19679 1.17430 0.81424 0.72342 0.61894 0.85856 0.88400 0.90985 0.05016 0.14887 0.18723 1.17438 0.81418 0.73218 0.62218 0.81372 0.89724 0.90481 0.02271 0.15335 0.21951 1.17431 0.81422 0.72610 0.60365 0.85634 0.88964 0.90768 0.04502 0.15788 0.18283 1.17436 0.81430 0.73106 0.61589 0.80913 0.87684 0.92689 0.05962 0.15468 0.23163 1.17430 0.81434 0.73353 0.69048 0.94057 0.82734 0.90674 0.22228 0.11563 0.20045 1.17431 0.81432 0.73466 0.68067 0.85769 0.88323 0.92933 0.15213 0.17342 0.21575 0.51336 0.30006 0.51364 0.29327 0.51136 0.27671 0.51582 0.28428 0.51357 0.30011 0.51343 0.29556 0.51048 0.31768 0.51637 0.27437 0.51191 0.26978 0.51354 0.30668 0.51650 0.27668 0.51460 0.30830 0.51552 0.24966 0.50809 0.30989 0.51339 0.26861 0.50872 0.30753 0.51388 0.26127 0.51342 0.26656 0.50323 0.23892 0.50382 0.22489</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.077253 -0.570597 -0.368916 -0.390719 -0.369578 -0.354239 -0.357661 -0.394402 -0.625657 -0.615502 0.186577 0.193092 0.211922 0.199897 0.186318 0.191015 0.171838 0.209255 0.218305 0.179781 0.206822 0.177101 0.234824 0.182020 0.217993 0.183753 0.224847 0.220017 0.257855 0.271293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.64607669e-02 3.67293152e-01 5.80649771e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2198 0.9336 1.4759</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7601</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.4965 -66.1673 -65.8373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3956 1.1459 -0.4089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3372 -2.3336 -2.0036 6.3956 1.1459 -0.4089</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.8112 -3.3206 -4.8509 -12.8150 33.0083 23.6984 15.2108 -2.8545 -3.7210 -8.3253</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4066.2686 -311.3820 -142.7475 191.9529 125.8477 20.8223 6.4670 16.6665 -2.2422 -866.4526 -780.6571 -77.7420 -35.6908 16.4990 3.2198</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-425.7265295</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.571E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.137E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2246219,-1.7349983,-1.4896236,4.754994,0.8519126,-0.3040093</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0864608 0.3672932 0.5806498</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.42369837"
                        y3="0.06683173"
                        z3="-0.24877793">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001437 -0.000002077 0.000038776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009298 -0.000042397 -0.000010389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006649 -0.000009412 0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006363 0.000005887 0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001603 0.000004848 0.000000695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000034768 0.000021922 -0.000023350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001484 -0.000006808 0.000006853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024083 0.000024173 0.000007050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015166 -0.000022714 -0.000021742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000026101 0.000029856 -0.000021578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004140 -0.000000633 -0.000001680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000393 0.000002036 -0.000001418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006753 0.000005760 -0.000001750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003360 -0.000000683 0.000000339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003396 -0.000003691 0.000000547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002051 -0.000001266 0.000004972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002692 -0.000004439 0.000002376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001113 -0.000001768 -0.000002727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001005 -0.000001150 -0.000002516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000544 -0.000004624 -0.000001660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000255 -0.000004861 0.000001539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005038 -0.000009585 0.000000548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001384 0.000005660 0.000004683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000736 0.000010358 -0.000003054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000751 0.000007579 0.000005291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008370 -0.000003779 -0.000004373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003601 -0.000001830 -0.000002129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001293 0.000002691 0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001128 -0.000002148 0.000007206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005204 0.000003095 0.000014226</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="5.47538315"
                        y3="-0.30420712"
                        z3="0.11879097"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.41318175"
                        y3="-0.42436025"
                        z3="0.18925068"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.90181051"
                        y3="0.30895539"
                        z3="-0.16113438"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.67623217"
                        y3="0.38766567"
                        z3="-0.17639387"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.14773751"
                        y3="-0.49980804"
                        z3="0.2543103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.99005352"
                        y3="-0.35763616"
                        z3="0.14724392"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.25068998"
                        y3="0.45704708"
                        z3="-0.20653847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.74017299"
                        y3="1.39096679"
                        z3="0.32370101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.54567863"
                        y3="-0.87873362"
                        z3="-0.07589632"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4307794"
                        y3="-0.65697879"
                        z3="1.27513863"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.44193236"
                        y3="-1.40022074"
                        z3="-0.33863657"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.95367401"
                        y3="0.49256563"
                        z3="-1.2523116"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.90010002"
                        y3="1.30038363"
                        z3="0.33412688"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6564126"
                        y3="1.3576415"
                        z3="0.36386924"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.65084071"
                        y3="0.63373042"
                        z3="-1.25860501"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.15950093"
                        y3="-0.60848956"
                        z3="1.37335837"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.05622191"
                        y3="-1.52223482"
                        z3="-0.16322663"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.03244001"
                        y3="-1.31850737"
                        z3="-0.40103102"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.01029566"
                        y3="-0.60949512"
                        z3="1.22970618"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.25378564"
                        y3="0.65804282"
                        z3="-1.29569613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.18654231"
                        y3="1.45190299"
                        z3="0.30248415"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.9497928"
                        y3="2.11730316"
                        z3="0.07143316"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.85299829"
                        y3="1.37210925"
                        z3="1.43956799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.68737773"
                        y3="1.76068521"
                        z3="-0.10853928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.77491267"
                        y3="-1.10875459"
                        z3="0.9972951"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.31137828"
                        y3="-1.83090906"
                        z3="-0.58503754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.45971865"
                        y3="-0.46106351"
                        z3="-0.53558795"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.55078048"
                        y3="-0.55424914"
                        z3="1.11059838"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.34192455"
                        y3="0.11391962"
                        z3="-0.23396324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,3,7,4,8,6,2,1/E:(1,2)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s7;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258544</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H20N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.4237"
                        y3="0.06683"
                        z3="-0.24878"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.47538"
                        y3="-0.30421"
                        z3="0.11879"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.41318"
                        y3="-0.42436"
                        z3="0.18925"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.90181"
                        y3="0.30896"
                        z3="-0.16113"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.67623"
                        y3="0.38767"
                        z3="-0.17639"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.14774"
                        y3="-0.49981"
                        z3="0.25431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.99005"
                        y3="-0.35764"
                        z3="0.14724"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.25069"
                        y3="0.45705"
                        z3="-0.20654"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.74017"
                        y3="1.39097"
                        z3="0.3237"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.54568"
                        y3="-0.87873"
                        z3="-0.0759"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.43078"
                        y3="-0.65698"
                        z3="1.27514"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.44193"
                        y3="-1.40022"
                        z3="-0.33864"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.95367"
                        y3="0.49257"
                        z3="-1.25231"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.9001"
                        y3="1.30038"
                        z3="0.33413"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.65641"
                        y3="1.35764"
                        z3="0.36387"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.65084"
                        y3="0.63373"
                        z3="-1.25861"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1595"
                        y3="-0.60849"
                        z3="1.37336"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.05622"
                        y3="-1.52224"
                        z3="-0.16323"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.03244"
                        y3="-1.31851"
                        z3="-0.40103"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0103"
                        y3="-0.6095"
                        z3="1.22971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.25379"
                        y3="0.65804"
                        z3="-1.2957"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.18654"
                        y3="1.4519"
                        z3="0.30248"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94979"
                        y3="2.1173"
                        z3="0.07143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8530"
                        y3="1.37211"
                        z3="1.43957"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.68738"
                        y3="1.76069"
                        z3="-0.10854"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.77491"
                        y3="-1.10875"
                        z3="0.9973"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.31138"
                        y3="-1.83091"
                        z3="-0.58504"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.45972"
                        y3="-0.46106"
                        z3="-0.53559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.55078"
                        y3="-0.55425"
                        z3="1.1106"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.34192"
                        y3="0.11392"
                        z3="-0.23396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <formula concise="C8H20N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,3,7,4,8,6,2,1/E:(1,2)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s7;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14066.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000258544-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258544</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000044 0.000016 0.026379 0.008783</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.740257e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">532.5992191231</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.423698"
                                 y3="0.066832"
                                 z3="-0.248778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.475383"
                                 y3="-0.304207"
                                 z3="0.118791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.413182"
                                 y3="-0.42436"
                                 z3="0.189251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.901811"
                                 y3="0.308955"
                                 z3="-0.161134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.676232"
                                 y3="0.387666"
                                 z3="-0.176394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.147738"
                                 y3="-0.499808"
                                 z3="0.25431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.990054"
                                 y3="-0.357636"
                                 z3="0.147244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.25069"
                                 y3="0.457047"
                                 z3="-0.206538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.740173"
                                 y3="1.390967"
                                 z3="0.323701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.545679"
                                 y3="-0.878734"
                                 z3="-0.075896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.430779"
                                 y3="-0.656979"
                                 z3="1.275139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.441932"
                                 y3="-1.400221"
                                 z3="-0.338637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.953674"
                                 y3="0.492566"
                                 z3="-1.252312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.9001"
                                 y3="1.300384"
                                 z3="0.334127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.656413"
                                 y3="1.357641"
                                 z3="0.363869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.650841"
                                 y3="0.63373"
                                 z3="-1.258605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.159501"
                                 y3="-0.60849"
                                 z3="1.373358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.056222"
                                 y3="-1.522235"
                                 z3="-0.163227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.03244"
                                 y3="-1.318507"
                                 z3="-0.401031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.010296"
                                 y3="-0.609495"
                                 z3="1.229706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.253786"
                                 y3="0.658043"
                                 z3="-1.295696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.186542"
                                 y3="1.451903"
                                 z3="0.302484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.949793"
                                 y3="2.117303"
                                 z3="0.071433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.852998"
                                 y3="1.372109"
                                 z3="1.439568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.687378"
                                 y3="1.760685"
                                 z3="-0.108539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.774913"
                                 y3="-1.108755"
                                 z3="0.997295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.311378"
                                 y3="-1.830909"
                                 z3="-0.585038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.459719"
                                 y3="-0.461064"
                                 z3="-0.535588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.55078"
                                 y3="-0.554249"
                                 z3="1.110598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.341925"
                                 y3="0.11392"
                                 z3="-0.233963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,3,7,4,8,6,2,1/E:(1,2)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s7;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.914394 0.000000 3.892915 5.064117 0.000000 2.534999 6.412716 1.545874 0.000000 5.110524 3.872902 1.545438 2.579289 0.000000 1.483999 7.626834 2.562857 1.542409 3.949160 0.000000 6.439971 2.486066 2.578078 3.960562 1.544780 5.140874 0.000000 7.684418 1.478249 3.957271 5.154829 2.575569 6.485972 1.542100 0.000000 1.476896 9.372410 4.534738 3.076055 5.531198 2.472993 6.955912 8.062707 0.000000 1.477439 10.039406 4.986688 3.833490 6.350279 2.450049 7.557024 8.898173 2.441323 0.000000 4.207519 5.187448 1.110664 2.184423 2.179308 2.777687 2.812764 4.245956 4.743011 5.161357 0.000000 4.135627 5.171665 1.109864 2.181384 2.178614 2.805124 2.795709 4.239520 5.071432 5.021678 1.776740 0.000000 2.699879 6.621748 2.187956 1.107733 2.843415 2.163447 4.270198 5.308513 3.324984 4.020811 3.102607 2.522927 0.000000 2.868793 6.577831 2.172657 1.108250 2.780499 2.191726 4.232878 5.247302 2.841536 4.266957 2.547158 3.089810 1.781075 0.000000 5.277220 4.172090 2.179826 2.814228 1.110463 4.234818 2.183506 2.804765 5.396838 6.607625 2.528099 3.094234 3.189506 2.557327 0.000000 5.205004 4.171818 2.178908 2.797491 1.110123 4.242997 2.180071 2.810209 5.669227 6.487157 3.094243 2.538653 2.608345 3.080345 1.776654 0.000000 2.164620 7.743254 2.838082 2.185899 4.255221 1.124375 5.299453 6.687450 2.756471 2.804856 2.592595 3.213288 3.092004 2.511950 4.409755 4.794689 0.000000 2.098200 7.634671 2.725349 2.164700 4.192745 1.108183 5.188216 6.610338 3.399932 2.572764 3.000456 2.507275 2.541878 3.090495 4.728126 4.426099 1.790723 0.000000 6.604851 2.695736 2.829919 4.264330 2.191070 5.285261 1.107102 2.162071 7.330401 7.597829 3.164776 2.592547 4.460243 4.781623 3.104882 2.540763 5.532525 5.098288 0.000000 6.636235 2.721027 2.803894 4.252360 2.179719 5.250595 1.111560 2.176898 7.098699 7.672669 2.580354 3.111501 4.804998 4.443073 2.540137 3.096033 5.171793 5.333194 1.778340 0.000000 7.771057 2.102141 4.257570 5.290489 2.823070 6.687499 2.170414 1.107553 8.189200 9.015552 4.791018 4.436513 5.210269 5.443479 3.160687 2.603323 7.061034 6.771433 2.489751 3.087163 0.000000 7.754874 2.186041 4.215617 5.235705 2.768317 6.628318 2.174883 1.119356 7.926978 9.045813 4.415789 4.750553 5.455230 5.088997 2.532628 3.088071 6.757533 6.930692 3.082541 2.548069 1.785753 0.000000 2.128744 8.766387 4.217053 2.741977 4.945015 2.743357 6.435282 7.394638 1.102680 3.397763 4.535837 4.903563 2.894229 2.222072 4.677578 5.013564 3.122422 3.754966 6.914848 6.655801 7.475964 7.171012 0.000000 2.176823 9.569388 4.794881 3.521654 5.844044 2.795858 7.175617 8.319661 1.121715 2.800488 4.742887 5.412416 4.052887 3.153847 5.613461 6.173944 2.606739 3.764915 7.618167 7.146720 8.585541 8.119946 1.800802 0.000000 2.117945 10.372906 5.556871 4.054726 6.510401 3.419248 7.968417 9.033169 1.104862 2.643421 5.827109 6.029436 4.105714 3.840743 6.374112 6.539549 3.768179 4.207557 8.316403 8.164731 9.086780 8.888799 1.782910 1.801060 0.000000 2.181853 10.319285 5.295060 4.284014 6.725630 2.797301 7.847387 9.239181 2.788015 1.121248 5.232641 5.393064 4.714534 4.610631 6.917101 7.029627 2.689251 2.984804 7.934360 7.804662 9.481392 9.345983 3.820436 2.683322 3.076397 0.000000 2.121902 9.930100 4.989927 4.047698 6.398479 2.675383 7.484496 8.870570 3.395963 1.104880 5.227468 4.779138 4.137386 4.720877 6.832408 6.486616 3.155978 2.314937 7.363972 7.641470 8.947734 9.153098 4.227676 3.816866 3.642523 1.800041 0.000000 2.122808 10.955787 5.917576 4.637636 7.195218 3.405093 8.477949 9.759265 2.669314 1.105095 6.165637 5.979155 4.661281 4.964799 7.399733 7.230587 3.815396 3.584484 8.536397 8.653291 9.807260 9.869760 3.649134 3.137406 2.390617 1.799498 1.788186 0.000000 9.098071 1.025615 5.221175 6.633126 4.189949 7.746184 2.742996 2.108981 9.524961 10.171113 5.123674 5.377386 6.999078 6.756954 4.402161 4.715288 7.714948 7.773423 3.034987 2.543875 2.990334 2.557115 8.970886 9.604692 10.567171 10.341192 10.087973 11.133270 0.000000 9.765748 1.024773 5.968153 7.246727 4.674071 8.525811 3.406277 2.119375 10.177944 10.933905 6.149254 6.092085 7.376054 7.360526 4.884493 4.829737 8.682143 8.556336 3.610048 3.710176 2.404926 2.593000 9.510144 10.407699 11.152268 11.251445 10.835058 11.819492 1.697117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H20N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.431713"
                                 y3="0.029715"
                                 z3="-0.306785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.467284"
                                 y3="-0.294175"
                                 z3="0.104761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.40563"
                                 y3="-0.447508"
                                 z3="0.142491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.911968"
                                 y3="0.285481"
                                 z3="-0.198669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.665566"
                                 y3="0.380609"
                                 z3="-0.196863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.15509"
                                 y3="-0.540416"
                                 z3="0.190646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.982223"
                                 y3="-0.363754"
                                 z3="0.117275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.23966"
                                 y3="0.46673"
                                 z3="-0.210172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.75992"
                                 y3="1.33828"
                                 z3="0.294182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.548622"
                                 y3="-0.926573"
                                 z3="-0.162383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.418444"
                                 y3="-0.70502"
                                 z3="1.222814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.443645"
                                 y3="-1.410723"
                                 z3="-0.407571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.958705"
                                 y3="0.493908"
                                 z3="-1.285612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.919434"
                                 y3="1.265203"
                                 z3="0.319314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.636448"
                                 y3="1.33771"
                                 z3="0.365488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.644851"
                                 y3="0.651429"
                                 z3="-1.273246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.172616"
                                 y3="-0.674976"
                                 z3="1.306803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.054651"
                                 y3="-1.55234"
                                 z3="-0.249798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.033896"
                                 y3="-1.311428"
                                 z3="-0.452742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.997825"
                                 y3="-0.640405"
                                 z3="1.193745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.247758"
                                 y3="0.692833"
                                 z3="-1.294371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.166236"
                                 y3="1.449149"
                                 z3="0.321258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.972744"
                                 y3="2.075164"
                                 z3="0.063402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.879058"
                                 y3="1.292961"
                                 z3="1.408631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.706953"
                                 y3="1.711961"
                                 z3="-0.135016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.782572"
                                 y3="-1.182735"
                                 z3="0.903846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.305323"
                                 y3="-1.865259"
                                 z3="-0.691943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.462639"
                                 y3="-0.504113"
                                 z3="-0.617723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.538551"
                                 y3="-0.566573"
                                 z3="1.09097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.333164"
                                 y3="0.137383"
                                 z3="-0.23313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H20N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,3,7,4,8,6,2,1/E:(1,2)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s7;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.3155673 0.2963316 0.2872290</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 24580 LenC2= 4541 LenP2D= 15142.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 1.85D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 136 137 137 137 137 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-425.454950974637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.538248450101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083297475464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.723207228747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184958778646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.723590140818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382912071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726352886491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002762745674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726367830565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014944073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726372361234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004530669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726527071984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154710750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726527127043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726527143583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726527152352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726527152529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726527152564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.726527152548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-425.726527153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.233868839439e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.053660670098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.719480398788e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194255.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79330 IEndB=       79330 NGot=   939524096 MDV=   890731382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731382 LenY=   890711341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523652 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=50123608.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.74D+01 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 4.51D+00 3.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 8.45D-03 1.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 1.01D-06 9.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 1.90D-11 6.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 8.01D-16 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 102.72 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">131.232 -0.397 91.891 -0.249 -1.691 85.026</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">158.480 -2.529 147.823 -0.140 -2.059 145.798</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT880S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:50:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.98072 -13.96370 -9.91114 -9.90865 -9.90313 -9.90215 -9.88467 -9.88411 -9.88157 -9.88086 -0.82607 -0.78851 -0.71685 -0.67540 -0.62812 -0.62317 -0.57210 -0.52747 -0.51003 -0.50235 -0.43435 -0.42273 -0.41420 -0.40508 -0.39635 -0.38671 -0.37464 -0.34913 -0.34353 -0.33772 -0.32689 -0.31522 -0.31377 -0.30691 -0.29222 -0.27918 -0.27664 -0.26964 -0.26771 -0.16582 -0.15211</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.06947 0.07915 0.09049 0.09404 0.10962 0.11267 0.11994 0.12897 0.13598 0.14506 0.14609 0.15448 0.15623 0.16315 0.17073 0.17716 0.18288 0.19226 0.19605 0.19811 0.20239 0.21071 0.21795 0.22728 0.23434 0.24510 0.24613 0.25164 0.26221 0.26912 0.27974 0.30253 0.31087 0.31345 0.31738 0.33122 0.34181 0.34733 0.36218 0.36910 0.38172 0.38932 0.39718 0.42282 0.43080 0.45209 0.45534 0.47082 0.49766 0.51183 0.52109 0.53372 0.55221 0.58761 0.63189 0.66203 0.73575 0.76329 0.80879 0.85179 0.86484 0.89508 0.92026 0.94414 0.95013 0.97273 0.98174 0.98810 1.00311 1.01263 1.02221 1.02973 1.05387 1.07963 1.10401 1.12748 1.13090 1.14574 1.16692 1.17608 1.18941 1.20139 1.23134 1.25981 1.28657 1.33609 1.41005 1.48833 1.55784 22.48966 22.54692 22.57953 22.60124 22.61683 22.65674 22.68390 22.69353 31.47535 31.53923</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.077241 -0.570598 -0.368915 -0.390708 -0.369575 -0.354261 -0.357663 -0.394394 -0.625678 -0.615484 0.186577 0.193090 0.211920 0.199893 0.186315 0.191012 0.171847 0.209261 0.218305 0.179781 0.206819 0.177098 0.234828 0.182022 0.217996 0.183749 0.224844 0.220012 0.257855 0.271293</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N N C C C C C C C C</array>
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                     </list>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.07768958e-02 3.54324425e-01 5.89468378e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.31231511e+02 -3.97019955e-01 9.18912507e+01 -2.49485901e-01 -1.69119366e+00 8.50260439e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-20.3579 -0.0007 -0.0003 0.0005 3.3813 14.6450 33.5567 46.3931 59.7117</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">31.2957 45.5329 59.6064 89.9729 96.2127 137.3421 148.8145 158.9264 215.3250 228.7235 240.5738 246.0821 293.5730 335.9077 400.1393 415.6930 475.3242 507.8815 605.8530 730.5334 751.5292 796.7611 811.3341 876.6565 945.2150 984.1438 995.5544 1030.6827 1036.1240 1041.3925 1074.2684 1078.9835 1089.5234 1097.4215 1110.4067 1121.4776 1151.9037 1186.6670 1220.2982 1223.4641 1259.9574 1263.4051 1276.3824 1280.4291 1292.1514 1300.1526 1301.3621 1337.2679 1357.9755 1374.8529 1388.7335 1416.8650 1440.2287 1458.3199 1459.9668 1463.8350 1464.4506 1471.9423 1475.1689 1477.8800 1483.3302 1488.0455 1493.1022 1637.5146 2811.5783 2834.8120 2852.8069 2859.4870 2951.5722 2954.2222 2961.0631 2975.2430 2990.3966 3000.6932 3006.4143 3013.8810 3015.2269 3028.2215 3041.7363 3050.8627 3074.5191 3087.3048 3449.1626 3576.9097</array>
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000258544</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.608E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2740329</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.287945</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H20N2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0864712 0.3672955 0.5806552</array>
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                         dictRef="cc:dipolederiv"
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                         dictRef="cc:polarizability"
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</module>
