<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-2017</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="2.06618"
                        y3="-0.48441"
                        z3="-0.32304"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.30383"
                        y3="-0.28921"
                        z3="-0.43959"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.80025"
                        y3="-2.42552"
                        z3="0.08915"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.67618"
                        y3="-0.2523"
                        z3="-0.54343"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.65389"
                        y3="-2.30777"
                        z3="-0.03052"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.54262"
                        y3="-4.32797"
                        z3="0.48107"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29598"
                        y3="0.94389"
                        z3="-0.62288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.17137"
                        y3="1.82652"
                        z3="0.65242"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.68845"
                        y3="1.12409"
                        z3="-1.27682"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.32656"
                        y3="1.57506"
                        z3="1.64881"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.85402"
                        y3="0.89023"
                        z3="-0.28203"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.70544"
                        y3="1.7815"
                        z3="0.97592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8166"
                        y3="-1.07365"
                        z3="-0.21956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.16448"
                        y3="1.71564"
                        z3="-0.80729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.72671"
                        y3="1.16845"
                        z3="-0.91765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5073"
                        y3="-0.96302"
                        z3="-0.3346"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.71103"
                        y3="1.77063"
                        z3="0.63877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.46321"
                        y3="-2.97857"
                        z3="0.1705"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.14384"
                        y3="2.34153"
                        z3="0.70889"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.50408"
                        y3="1.24553"
                        z3="-1.33191"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.18981"
                        y3="1.63385"
                        z3="1.12254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.1807"
                        y3="2.8910"
                        z3="0.33785"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.75094"
                        y3="2.16315"
                        z3="-1.65677"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.77941"
                        y3="0.45288"
                        z3="-2.1526"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.25665"
                        y3="0.53818"
                        z3="2.03656"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.22372"
                        y3="2.24668"
                        z3="2.52287"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.81816"
                        y3="1.09322"
                        z3="-0.78693"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.89061"
                        y3="-0.17584"
                        z3="0.02854"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80809"
                        y3="2.84579"
                        z3="0.67732"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.52125"
                        y3="1.5688"
                        z3="1.69375"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.85648"
                        y3="-1.10462"
                        z3="-0.14266"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.84456"
                        y3="1.10696"
                        z3="-1.44077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.17635"
                        y3="2.73659"
                        z3="-1.23749"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.04405"
                        y3="1.73433"
                        z3="-0.2566"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.34437"
                        y3="1.30121"
                        z3="-1.95078"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.03034"
                        y3="2.3913"
                        z3="1.25553"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.69245"
                        y3="0.75809"
                        z3="1.08809"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.53831"
                        y3="-0.79597"
                        z3="-0.48792"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.84742"
                        y3="1.72499"
                        z3="0.11772"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.51504"
                        y3="2.37218"
                        z3="1.74953"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.18186"
                        y3="3.37143"
                        z3="0.30623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.45638"
                        y3="-4.76653"
                        z3="0.54801"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.31497"
                        y3="-4.85051"
                        z3="0.63336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C13H24N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</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/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/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-18085.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=000213560.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">000213560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">14 14 14 14 14 14 12 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">2 2 2 2 2 2 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="44">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 14 15 15 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 13 31 13 16 13 18 15 16 38 16 18 18 42 43 8 9 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 17 32 33 34 35 19 36 37 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4774 1.3854 1.0207 1.3853 1.3833 1.3868 1.3816 1.4701 1.3838 1.0207 1.3865 1.3813 1.387 1.0158 1.0157 1.5559 1.5489 1.1049 1.5461 1.1053 1.11 1.5501 1.1081 1.1072 1.5481 1.1092 1.1071 1.5488 1.1071 1.111 1.1101 1.1073 1.5423 1.5469 1.111 1.108 1.106 1.1096 1.5439 1.1086 1.1079 1.1066 1.1053 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">7 7 13 13 13 15 15 16 16 18 18 42 1 1 1 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 1 1 2 15 15 15 17 17 32 4 4 4 14 14 34 2 2 4 14 14 14 19 19 36 3 3 5 17 17 17 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 3 4 4 4 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">13 31 31 16 18 16 38 38 18 42 43 43 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 2 3 3 17 32 33 32 33 33 14 34 35 34 35 35 4 5 5 19 36 37 36 37 37 5 6 6 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">124.5155 120.1909 115.2604 114.5687 114.4633 124.3191 119.9703 115.5732 114.3173 119.0997 119.0618 121.8384 111.6911 109.7547 106.4208 110.6122 108.2825 109.9771 112.0933 108.7151 108.1219 111.1661 109.4097 107.1672 112.7986 107.7314 109.712 108.6094 110.7563 107.014 111.3262 109.2823 109.9214 109.4345 110.1821 106.5732 111.2398 109.5414 110.4217 110.392 109.1658 105.9466 111.2064 109.093 110.4162 108.9263 110.2008 106.882 118.4759 116.2236 125.2977 114.1341 109.6013 108.0064 109.6474 109.0521 106.075 110.8978 108.73 109.9269 110.5545 110.2058 106.4159 118.2457 125.5272 116.2268 112.55 108.8475 109.9197 109.7264 109.5774 106.0068 125.8246 117.0651 117.1103 111.0851 111.388 111.0718 107.7513 107.5969 107.7749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">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|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="117">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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">13 13 13 31 31 31 7 7 31 31 16 16 13 13 18 18 13 13 16 16 16 38 38 38 15 15 38 38 18 18 16 16 42 42 43 43 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 17 17 17 32 32 32 33 33 33 15 15 15 32 32 32 33 33 33 14 14 14 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">7 7 7 7 7 7 13 13 13 13 13 13 16 16 13 13 18 18 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">8 9 20 8 9 20 2 3 2 3 1 3 4 5 1 2 5 6 14 34 35 14 34 35 2 5 2 5 2 4 3 6 3 5 3 5 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 4 34 35 4 34 35 4 34 35 19 36 37 19 36 37 19 36 37 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">82.3734 -154.5738 -35.6083 -95.4291 27.6236 146.5892 1.5427 -179.037 179.4425 -1.1372 179.1138 -0.2491 -179.8392 0.3506 -179.4001 -0.0243 0.2472 -179.788 -169.1177 -47.362 68.7633 15.3375 137.0932 -106.7815 2.2418 -177.9304 177.9635 -2.2087 -0.1625 -179.9761 -0.1616 179.8737 -179.9465 0.0214 -0.0709 179.897 68.837 -54.4585 -170.4843 -53.7267 -177.0223 66.9519 -174.3025 62.402 -53.6238 -70.465 169.6789 53.5188 53.2215 -66.6346 177.2053 172.7819 52.9258 -63.2343 55.5129 -65.4846 177.886 177.4178 56.4204 -60.2091 -64.4171 174.5854 57.956 -54.2042 -176.5234 67.1661 65.1447 -57.1746 -173.4851 -177.6106 60.0701 -56.2404 -55.6754 64.4881 -178.3346 65.2329 -174.6036 -57.4263 -177.898 -57.7346 59.4428 54.7338 -65.5283 177.5171 176.5599 56.2977 -60.6568 -67.3672 172.3706 55.4161 66.6937 -53.9875 -171.3501 -56.7179 -177.399 65.2383 -171.8569 67.462 -49.9007 179.2081 57.3431 -58.3542 -57.4053 -179.2703 65.0324 58.3384 -63.5266 -179.2239 59.8718 -179.9997 -59.8503 -178.7629 -58.6344 61.5151 -62.7586 57.3699 177.5193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">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|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11293 LenP2D= 35147.</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= 238 RedAO= T EigKep= 1.99D-03 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 22 out of a maximum of 252</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="123">0.00196 0.00228 0.00234 0.00280 0.00364 0.00413 0.00430 0.00524 0.00814 0.01151 0.01587 0.01779 0.01857 0.01866 0.01890 0.01903 0.01906 0.01937 0.02148 0.02320 0.03393 0.03476 0.03587 0.03773 0.03987 0.04272 0.04350 0.04573 0.04699 0.04713 0.04749 0.04766 0.04958 0.05101 0.05334 0.05376 0.05411 0.05414 0.05532 0.05543 0.06062 0.06599 0.07882 0.08026 0.08055 0.08084 0.08155 0.08273 0.08298 0.08455 0.08607 0.09577 0.12017 0.12115 0.12155 0.12380 0.13446 0.13855 0.15330 0.15647 0.15827 0.15952 0.16000 0.16001 0.16011 0.16085 0.17295 0.19884 0.21158 0.21571 0.22169 0.22373 0.22664 0.24991 0.25011 0.25328 0.25979 0.26316 0.26594 0.26862 0.27057 0.27656 0.27905 0.27974 0.28014 0.28196 0.28622 0.30365 0.32511 0.32533 0.32586 0.32598 0.32684 0.32766 0.32784 0.32808 0.32849 0.32882 0.32892 0.32908 0.32911 0.32937 0.32972 0.32988 0.33103 0.33173 0.33203 0.34091 0.35007 0.36033 0.44224 0.44357 0.44706 0.45023 0.45028 0.45795 0.47996 0.48162 0.48616 0.48710 0.50075 0.51574 0.56017</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.92784190D-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">0.00202723 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000084 0.00000084</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="242">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="242">2.79211 2.59151 1.92907 2.59493 2.59283 2.60460 2.59085 2.77475 2.59819 1.93048 2.60278 2.59306 2.59852 1.91988 1.91986 2.93931 2.92803 2.09043 2.92064 2.08838 2.09763 2.92999 2.09348 2.09275 2.92634 2.09583 2.09210 2.92562 2.09208 2.09859 2.09792 2.09241 2.92758 2.91937 2.09902 2.09732 2.08431 2.09550 2.91672 2.09523 2.09249 2.09149 2.08921 2.09168 2.17364 2.09830 2.01119 1.99610 1.99009 2.18649 2.09360 2.00278 1.99039 2.07800 2.07782 2.12734 1.95322 1.90879 1.86528 1.93001 1.88810 1.91712 1.95706 1.89619 1.88424 1.94066 1.91093 1.87197 1.96741 1.88019 1.91623 1.89573 1.93363 1.86700 1.94260 1.90626 1.91881 1.90966 1.92343 1.86121 1.94230 1.91059 1.92742 1.92647 1.90487 1.85005 1.94081 1.90448 1.92718 1.90180 1.92265 1.86511 2.06383 2.02569 2.19365 1.98241 1.91268 1.88540 1.91126 1.91281 1.85482 1.97602 1.85899 1.90532 1.92409 1.91229 1.88445 2.07091 2.19422 2.01805 1.96721 1.90241 1.90400 1.91758 1.91642 1.85261 2.20191 2.04148 2.03980 1.93805 1.94380 1.94058 1.87999 1.87761 1.88092 1.35017 -2.78821 -0.71380 -1.77890 0.36590 2.44031 0.00781 -3.13910 3.13744 -0.00947 3.13443 -0.00128 -3.13777 0.00279 -3.13626 -0.00044 0.00096 -3.13971 -1.96422 0.15324 2.18380 1.14881 -3.01692 -0.98636 -0.01985 3.12267 -3.13419 0.00833 -0.00235 3.13824 0.00031 3.14098 -3.13803 0.00439 -0.00295 3.13948 1.19331 -0.95873 -2.98341 -0.93941 -3.09145 1.16705 -3.03954 1.09161 -0.93307 -1.22894 2.96304 0.93584 0.92961 -1.16160 3.09440 3.01230 0.92109 -1.10610 0.96941 -1.14100 3.10566 3.09623 0.98582 -1.05070 -1.12154 3.05123 1.01471 -0.94660 -3.08084 1.17183 1.13562 -0.99862 -3.02913 -3.10176 1.04719 -0.98332 -0.97089 1.12743 -3.11074 1.13753 -3.04734 -1.00232 -3.10447 -1.00616 1.03886 0.95524 -1.14465 3.09770 3.08028 0.98039 -1.06044 -1.17630 3.00698 0.96616 1.13022 -0.95015 -3.02168 -1.01350 -3.09387 1.11779 -3.02722 1.17559 -0.89594 -3.11937 1.02992 -0.98583 -0.97488 -3.10877 1.15867 1.05339 -1.08051 -3.09626 1.05005 -3.13799 -1.03995 -3.10781 -1.01266 1.08538 -1.07649 1.01866 3.11670</array>
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                     </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">0.000062 0.000011 0.007049 0.002027</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">-2.316073e-07</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="44">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 14 15 15 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">7 13 31 13 16 13 18 15 16 38 16 18 18 42 43 8 9 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 17 32 33 34 35 19 36 37 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4775 1.3714 1.0208 1.3732 1.3721 1.3783 1.371 1.4683 1.3749 1.0216 1.3773 1.3722 1.3751 1.016 1.0159 1.5554 1.5494 1.1062 1.5455 1.1051 1.11 1.5505 1.1078 1.1074 1.5486 1.1091 1.1071 1.5482 1.1071 1.1105 1.1102 1.1073 1.5492 1.5449 1.1108 1.1099 1.103 1.1089 1.5435 1.1087 1.1073 1.1068 1.1056 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">7 7 13 13 13 15 15 16 16 18 18 42 1 1 1 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 1 1 2 15 15 15 17 17 32 4 4 4 14 14 34 2 2 4 14 14 14 19 19 36 3 3 5 17 17 17 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 3 4 4 4 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">13 31 31 16 18 16 38 38 18 42 43 43 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 2 3 3 17 32 33 32 33 33 14 34 35 34 35 35 4 5 5 19 36 37 36 37 37 5 6 6 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">124.5405 120.2235 115.2325 114.3681 114.024 125.2767 119.9545 114.7506 114.0412 119.0608 119.0504 121.8877 111.911 109.3655 106.8728 110.5814 108.1804 109.8429 112.1315 108.6435 107.9591 111.1915 109.488 107.2561 112.7243 107.7271 109.7918 108.6171 110.789 106.9713 111.3027 109.2205 109.9398 109.4157 110.2044 106.6394 111.2855 109.469 110.4331 110.3785 109.1411 106.0002 111.2001 109.1185 110.4191 108.9653 110.1597 106.8628 118.2488 116.0638 125.6867 113.584 109.5883 108.0256 109.5069 109.5959 106.2734 113.2175 106.512 109.1667 110.2424 109.5659 107.9712 118.6542 125.7198 115.626 112.7128 108.9999 109.091 109.8694 109.803 106.1469 126.1601 116.968 116.8719 111.0421 111.3714 111.1872 107.7157 107.5793 107.769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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|-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="116">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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">13 13 13 31 31 31 7 7 31 31 16 16 13 13 18 18 13 13 16 16 16 38 38 38 15 15 38 38 18 18 16 16 42 42 43 43 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 17 17 17 32 32 32 33 33 33 15 15 15 32 32 32 33 33 33 14 14 14 36 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">7 7 7 7 7 7 13 13 13 13 13 13 16 16 13 13 18 18 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">8 9 20 8 9 20 2 3 2 3 1 3 4 5 1 2 5 6 14 34 35 14 34 35 2 5 2 5 2 4 3 6 3 5 3 5 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 4 34 35 4 34 35 4 34 35 19 36 37 19 36 37 19 36 37 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">77.359 -159.7526 -40.898 -101.9236 20.9647 139.8194 0.4475 -179.8573 179.7623 -0.5426 179.5897 -0.0732 -179.781 0.16 -179.6945 -0.0251 0.0552 -179.8922 -112.5414 8.7799 125.1223 65.8221 -172.8565 -56.5141 -1.1371 178.916 -179.5758 0.4773 -0.1346 179.808 0.0176 179.9651 -179.796 0.2516 -0.1688 179.8788 68.3715 -54.9312 -170.9371 -53.8242 -177.1269 66.8672 -174.1525 62.5447 -53.4612 -70.4129 169.7695 53.6199 53.263 -66.5546 177.2958 172.5922 52.7747 -63.375 55.5431 -65.3747 177.9413 177.4009 56.4831 -60.2009 -64.2597 174.8226 58.1386 -54.2363 -176.5194 67.1412 65.0661 -57.2169 -173.5563 -177.7175 59.9994 -56.34 -55.6278 64.5968 -178.2322 65.1755 -174.5999 -57.4289 -177.8732 -57.6486 59.5224 54.7314 -65.5839 177.4853 176.4872 56.172 -60.7589 -67.3972 172.2875 55.3567 64.7567 -54.4399 -173.1296 -58.069 -177.2656 64.0446 -173.447 67.3564 -51.3334 -178.727 59.0101 -56.4839 -55.8564 -178.1194 66.3866 60.3546 -61.9084 -177.4024 60.1633 -179.7935 -59.5846 -178.0644 -58.0212 62.1877 -61.6781 58.3651</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-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|-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="2.066183"
                                 y3="-0.484408"
                                 z3="-0.323035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.303825"
                                 y3="-0.289214"
                                 z3="-0.439585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.800254"
                                 y3="-2.425521"
                                 z3="0.089149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.676177"
                                 y3="-0.252304"
                                 z3="-0.543426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.65389"
                                 y3="-2.307765"
                                 z3="-0.030518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.542624"
                                 y3="-4.32797"
                                 z3="0.481068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.295979"
                                 y3="0.943887"
                                 z3="-0.622881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.171374"
                                 y3="1.826518"
                                 z3="0.65242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.68845"
                                 y3="1.124093"
                                 z3="-1.276815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.326558"
                                 y3="1.57506"
                                 z3="1.648808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.854024"
                                 y3="0.890227"
                                 z3="-0.282026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.705438"
                                 y3="1.781497"
                                 z3="0.975921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.816601"
                                 y3="-1.073651"
                                 z3="-0.219555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.164483"
                                 y3="1.715635"
                                 z3="-0.807293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.726706"
                                 y3="1.168445"
                                 z3="-0.917653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.507304"
                                 y3="-0.963023"
                                 z3="-0.334601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.711028"
                                 y3="1.770633"
                                 z3="0.63877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.463213"
                                 y3="-2.978573"
                                 z3="0.170495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.143836"
                                 y3="2.34153"
                                 z3="0.708889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.504078"
                                 y3="1.245532"
                                 z3="-1.331908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.189805"
                                 y3="1.633851"
                                 z3="1.122538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.180696"
                                 y3="2.891004"
                                 z3="0.337847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.750937"
                                 y3="2.163153"
                                 z3="-1.656774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.779414"
                                 y3="0.452881"
                                 z3="-2.152597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.256646"
                                 y3="0.538179"
                                 z3="2.036563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.223716"
                                 y3="2.246678"
                                 z3="2.522873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.818162"
                                 y3="1.093215"
                                 z3="-0.786929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.890612"
                                 y3="-0.175841"
                                 z3="0.028536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.808086"
                                 y3="2.845786"
                                 z3="0.677322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.521245"
                                 y3="1.568803"
                                 z3="1.693745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.856477"
                                 y3="-1.104615"
                                 z3="-0.142657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.844563"
                                 y3="1.106965"
                                 z3="-1.440772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.176348"
                                 y3="2.73659"
                                 z3="-1.237489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.044047"
                                 y3="1.734325"
                                 z3="-0.256596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.344366"
                                 y3="1.301214"
                                 z3="-1.950777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.030339"
                                 y3="2.391301"
                                 z3="1.25553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.692446"
                                 y3="0.758091"
                                 z3="1.088089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.538312"
                                 y3="-0.795966"
                                 z3="-0.487922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.847421"
                                 y3="1.724993"
                                 z3="0.117717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.515041"
                                 y3="2.372181"
                                 z3="1.749529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.181858"
                                 y3="3.371426"
                                 z3="0.306227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.456375"
                                 y3="-4.76653"
                                 z3="0.548012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.314968"
                                 y3="-4.850512"
                                 z3="0.633362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.380887 0.000000 2.353804 2.462186 0.000000 4.753149 2.374910 4.148324 0.000000 4.153208 2.462633 2.459880 2.352247 0.000000 4.714385 4.149238 2.361405 4.713034 2.361749 0.000000 1.477410 2.883248 3.754609 5.114638 5.150301 6.088419 0.000000 2.510569 3.434444 4.503008 5.408355 5.673742 6.728512 1.555942 0.000000 2.475626 4.317019 4.775698 6.552923 6.470819 7.121596 1.548896 2.552816 0.000000 3.117390 4.584385 4.981907 6.646652 6.534625 7.154016 2.573139 1.546115 2.982215 0.000000 3.108595 5.293327 5.250239 7.620868 7.255574 7.545575 2.581212 2.991060 1.550117 2.555439 0.000000 3.713123 5.602162 5.808255 7.805959 7.627322 8.069239 3.010523 2.555026 2.557590 1.548129 1.548829 0.000000 1.385414 1.385319 1.386765 3.602638 2.768050 3.595686 2.534106 3.317639 3.767678 4.099553 4.490156 4.970321 0.000000 6.625398 4.365697 6.526974 2.481424 4.805643 7.162604 6.509007 6.502779 7.889165 7.884662 9.071421 9.047634 5.739055 0.000000 5.104633 2.867694 5.135143 1.470077 3.744593 6.077599 5.036336 5.185497 6.425355 6.587417 7.612417 7.694038 4.250807 1.542336 0.000000 3.605415 1.383258 2.764650 1.383833 1.386465 3.594272 4.264314 4.721061 5.678000 5.808786 6.625994 6.917226 2.329379 3.802532 2.523895 0.000000 7.207001 4.982896 6.948670 3.103301 5.140756 7.388736 7.167525 6.882642 8.639370 8.103161 9.649518 9.422506 6.275457 1.546879 2.592801 4.322519 0.000000 3.586401 2.762291 1.381605 3.583216 1.381340 1.386951 4.860893 5.501109 6.013558 6.106009 6.591312 7.072618 2.327830 6.057314 4.848219 2.325444 6.388910 0.000000 8.743867 6.507345 8.445664 4.507874 6.505558 8.712503 8.657800 8.331335 10.104406 9.547737 11.137375 10.867000 7.808531 2.570679 3.962139 5.788469 1.543949 7.801464 0.000000 2.080019 2.533811 3.998925 4.509961 4.928722 6.208043 1.104906 2.172645 2.188439 3.509229 3.528545 3.982718 2.662436 5.712163 4.251715 3.865328 6.541165 4.895969 7.991036 0.000000 2.710118 2.892981 4.206916 4.612899 4.995245 6.241482 2.178568 1.105264 3.501425 2.201393 3.994030 3.521785 3.044842 5.692041 4.440500 4.017637 5.922210 4.991323 7.379309 2.504768 0.000000 3.441407 4.109870 5.498446 5.852029 6.470467 7.716902 2.174294 1.110033 2.828857 2.182505 3.396179 2.830630 4.229650 6.553940 5.350335 5.376528 6.988680 6.439736 8.350894 2.439974 1.782705 0.000000 3.409815 4.892520 5.728063 6.955701 7.200415 8.070918 2.161584 2.817928 1.108115 3.384202 2.174183 2.826273 4.599220 7.973441 6.595120 6.258611 8.776585 6.894586 10.175201 2.448661 3.816298 2.640821 0.000000 2.675999 4.489761 4.710204 6.690394 6.453308 6.962237 2.186709 3.512946 1.107156 3.989366 2.201157 3.522835 3.852949 8.155360 6.660834 5.767086 9.034147 5.930558 10.498856 2.545384 4.339041 3.834404 1.780922 0.000000 2.833829 4.415070 4.313908 6.517637 6.040330 6.366586 2.856593 2.180249 3.392377 1.109218 2.837501 2.183987 3.693492 8.034119 6.702621 5.529127 8.182701 5.448587 9.663532 3.862440 2.511528 3.095010 4.065169 4.222514 0.000000 4.110706 5.258370 5.798761 7.103227 7.145194 7.847310 3.528984 2.186905 3.989211 1.107085 3.516436 2.192021 4.933528 8.121422 6.957537 6.391392 8.169249 6.813984 9.542042 4.338062 2.544266 2.505471 4.213596 5.038505 1.776668 0.000000 4.096515 6.285736 6.190995 8.603692 8.244415 8.453204 3.529162 3.988549 2.185547 3.517539 1.107110 2.195342 5.480222 10.002051 8.546199 7.622019 10.646847 7.546641 12.119619 4.351037 5.035875 4.210502 2.484918 2.536054 3.852471 4.360782 0.000000 2.862903 5.216720 4.668593 7.588760 6.883247 6.853102 2.900044 3.434083 2.199764 2.852578 1.110985 2.182430 4.179136 9.288220 7.792683 6.456381 9.815938 6.044742 11.338390 3.916596 4.262370 4.104249 3.100004 2.527329 2.685487 3.856016 1.770829 0.000000 4.428198 6.099782 6.647958 8.191616 8.295617 8.951614 3.408582 2.826973 2.834866 2.180242 2.178685 1.110139 5.665539 9.164514 7.882291 7.444136 9.579717 7.871888 10.963570 4.185007 3.841739 2.649616 2.651708 3.846115 3.095085 2.505038 2.497156 3.091596 0.000000 4.496724 6.475706 6.388827 8.690172 8.335672 8.544766 4.019903 3.517444 3.518683 2.195156 2.193016 1.107272 5.725116 10.004503 8.660738 7.741113 10.288494 7.668941 11.732057 5.039515 4.369426 3.840045 3.835782 4.367334 2.511597 2.534878 2.543243 2.492870 1.781122 0.000000 1.020665 3.277278 2.454909 5.612246 4.669428 4.725774 2.177414 3.113367 2.635457 3.257450 2.826484 3.605484 2.041560 7.595356 6.077775 4.370295 8.132946 3.824935 9.675055 2.960826 3.446405 4.080752 3.710919 2.705081 2.758243 4.297799 3.743945 2.242684 4.481831 4.197681 0.000000 7.179151 4.854894 6.832501 2.711962 4.881556 7.192960 7.189081 7.356805 8.534605 8.748248 9.769967 9.874103 6.188314 1.110983 2.182373 4.079922 2.186957 6.203550 2.798804 6.351086 6.577368 7.463280 8.662841 8.677989 8.834306 9.061267 10.682762 9.928650 10.034114 10.839210 8.116785 0.000000 7.083802 4.978813 7.292045 3.415512 5.767590 8.128062 6.744075 6.685324 8.028496 8.122405 9.266584 9.203125 6.362678 1.107952 2.159360 4.650391 2.176994 6.959373 2.795616 5.873620 5.965011 6.551148 7.959050 8.327479 8.414382 8.315124 10.138733 9.607020 9.186864 10.197998 8.087901 1.772995 0.000000 4.671315 2.675176 5.051129 2.104413 4.067164 6.288866 4.426599 4.313303 5.854464 5.700818 6.949571 6.861259 4.008667 2.190859 1.106002 2.751339 2.813501 4.989274 4.255482 3.739573 3.517087 4.420376 5.977142 6.256965 5.898024 5.978067 7.906112 7.198578 7.004233 7.814401 5.664600 3.104633 2.552135 0.000000 5.029009 2.996159 5.285687 2.122299 4.145948 6.391233 4.839813 5.238749 6.072929 6.722454 7.400707 7.648266 4.316112 2.189093 1.109575 2.905076 3.539378 5.133723 4.753110 3.898284 4.695346 5.314266 6.162962 6.185554 6.917546 7.204928 8.247707 7.644886 7.774971 8.673061 6.008833 2.559067 2.434182 1.774268 0.000000 6.923088 4.893412 6.920755 3.472556 5.420577 7.610030 6.756163 6.256514 8.221818 7.412479 9.140526 8.761498 6.137963 2.174801 2.813816 4.488397 1.108584 6.537372 2.183612 6.215898 5.276488 6.298317 8.311548 8.738709 7.559380 7.365351 10.141481 9.363712 8.868970 9.596942 7.848859 3.095565 2.521049 2.581375 3.783015 0.000000 7.015279 4.763468 6.426743 2.783537 4.459100 6.592231 7.197223 6.960127 8.715856 8.079992 9.645194 9.454108 5.951034 2.188175 2.838226 3.889911 1.107914 5.717609 2.181193 6.670149 5.947186 7.235486 8.988837 9.075660 8.008497 8.181694 10.681801 9.686583 9.735877 10.263701 7.872144 2.557341 3.096632 3.126536 3.878552 1.770253 0.000000 5.615569 3.274300 4.670291 1.020748 2.458821 4.731611 6.089684 6.385790 7.518980 7.570589 8.562531 8.760455 4.372001 2.608108 2.168475 2.043626 3.038442 3.827992 4.250293 5.505063 5.554519 6.854392 7.953348 7.607882 7.370510 8.002974 9.549975 8.467470 9.180551 9.613916 6.411536 2.497071 3.667137 2.947662 2.821988 3.666113 2.496183 0.000000 9.193914 6.869226 8.701409 4.663270 6.577072 8.747620 9.206540 9.035202 10.644735 10.289634 11.737991 11.584829 8.165990 2.837937 4.285094 5.995571 2.199490 7.929970 1.106632 8.489925 8.100307 9.105764 10.754813 10.940851 10.352906 10.367484 12.713557 11.891280 11.722635 12.469649 10.111385 2.611951 3.161415 4.817946 4.973506 3.110392 2.553515 4.203836 0.000000 9.278633 7.103129 8.904400 5.184828 6.978628 9.064810 9.235931 8.772411 10.715769 9.874341 11.643841 11.262616 8.336907 3.534617 4.786891 6.367465 2.202296 8.230950 1.105289 8.664344 7.765494 8.824844 10.818359 11.175245 9.946448 9.770220 12.656116 11.812838 11.383635 12.063196 10.173192 3.816974 3.811109 4.941780 5.677479 2.533406 2.522824 4.889198 1.786656 0.000000 9.126533 6.964754 9.077533 5.113035 7.271114 9.545273 8.867351 8.501945 10.245951 9.769311 11.326654 11.023138 8.307442 2.837494 4.276574 6.406993 2.199196 8.546567 1.106467 8.141039 7.617542 8.376402 10.196750 10.667271 10.005334 9.728484 12.263185 11.630125 11.008764 11.922134 10.095937 3.157237 2.609242 4.485348 4.909805 2.547716 3.107922 4.998616 1.785848 1.786791 0.000000 5.612816 4.727587 3.283786 4.801811 2.533621 1.015755 6.932533 7.525938 8.031106 8.018975 8.515222 9.001539 4.403741 7.154660 6.243864 3.904903 7.303116 2.079827 8.516025 6.960120 6.949621 8.479993 8.944143 7.870770 7.250399 8.659585 9.435972 7.850384 9.859389 9.494015 5.699766 7.066330 8.178207 6.576767 6.621933 7.639399 6.425362 4.601413 8.449166 8.831474 9.413553 0.000000 4.800449 4.726474 2.532242 5.610285 3.283702 1.015730 6.251209 6.930320 7.122153 7.168597 7.375436 7.960975 3.904329 8.078072 6.919918 4.401159 8.312655 2.079415 9.666815 6.514447 6.561372 7.968647 8.138925 6.920255 6.297653 7.899441 8.223762 6.569238 8.911961 8.332907 4.592735 8.149498 9.013108 7.051032 7.182866 8.468332 7.532423 5.704769 9.736682 10.003107 10.484085 1.775385 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4458310 0.1805608 0.1395345</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-13.97156 -9.99287 -9.98888 -9.98863 -9.92669 -9.92363 -9.89741 -9.89230 -9.89191 -9.89181 -9.88709 -9.88344 -9.88235 -9.88068 -0.92159 -0.86273 -0.85589 -0.80857 -0.77599 -0.76478 -0.73470 -0.71384 -0.66456 -0.66207 -0.65417 -0.58766 -0.58356 -0.56307 -0.54358 -0.54239 -0.52273 -0.50828 -0.50170 -0.48338 -0.44321 -0.43517 -0.42513 -0.41658 -0.40749 -0.40274 -0.39679 -0.39156 -0.38637 -0.38037 -0.37515 -0.36737 -0.33973 -0.33537 -0.32889 -0.32725 -0.32530 -0.32330 -0.30782 -0.30353 -0.29524 -0.29280 -0.29012 -0.28293 -0.28036 -0.27263 -0.25783 -0.25600 -0.19644 -0.19408 -0.19243 -0.18829 -0.17900</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.01898 -0.01571 0.06769 0.07736 0.07968 0.08738 0.09722 0.09970 0.10054 0.10687 0.11252 0.11633 0.12030 0.12219 0.12517 0.12992 0.13524 0.14492 0.15691 0.16064 0.16374 0.16661 0.17423 0.17699 0.18036 0.18675 0.18857 0.18980 0.19393 0.20279 0.20366 0.20654 0.20995 0.21492 0.21823 0.22191 0.22941 0.23063 0.23394 0.23980 0.24138 0.24591 0.25787 0.27110 0.27571 0.28139 0.29173 0.29373 0.29444 0.30156 0.30562 0.31085 0.31418 0.32250 0.32577 0.33395 0.33810 0.34025 0.34916 0.35697 0.36306 0.36834 0.37109 0.38252 0.38618 0.40315 0.41153 0.41246 0.42636 0.42812 0.43425 0.43838 0.44937 0.46095 0.47057 0.47153 0.47516 0.49105 0.50054 0.50155 0.51786 0.52406 0.53353 0.54481 0.55729 0.56577 0.60255 0.62743 0.63042 0.65178 0.67530 0.67997 0.68721 0.70739 0.72055 0.73277 0.74778 0.75306 0.77803 0.79551 0.81304 0.83340 0.85022 0.86012 0.86797 0.89212 0.89389 0.91139 0.93652 0.94160 0.95322 0.95713 0.97390 0.98011 0.99584 1.02534 1.02778 1.04035 1.04998 1.06244 1.08577 1.09172 1.10133 1.11196 1.11487 1.12009 1.14187 1.15136 1.16174 1.17197 1.18759 1.19246 1.22022 1.22832 1.23969 1.26525 1.28829 1.30921 1.34596 1.37220 1.39063 1.41740 1.43846 1.45506 1.50373 1.54082 1.58693 22.40675 22.46944 22.47520 22.47924 22.50241 22.59043 22.60349 22.61218 22.64256 22.66447 22.66684 22.67435 22.69166 31.46737 31.50092 31.51319 31.54415 31.58012 31.59208</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9161</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0544 0.6985 -3.8320</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1361 4.2729 -10.4090 0.0544 0.6985 -3.8320</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.0375 -115.7359 0.5624 -4.1386 -4.2337 -9.6564 4.5882 -5.6505 16.2467 0.7808</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7297.6580 -2119.4616 -586.5910 50.5621 -43.6397 87.3605 -151.1296 -62.8217 -29.5144 -1675.7002 -1337.9266 -557.5792 -26.6070 -28.2927 6.0882</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>
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                                 id="a1"
                                 x3="1.7920"
                                 y3="-0.492362"
                                 z3="-0.31013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.507857"
                                 y3="-0.504909"
                                 z3="-0.819409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.634358"
                                 y3="-2.483191"
                                 z3="0.061062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.81573"
                                 y3="-0.681778"
                                 z3="-1.293275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.755616"
                                 y3="-2.576953"
                                 z3="-0.450719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.612488"
                                 y3="-4.436105"
                                 z3="0.395606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.969343"
                                 y3="0.918493"
                                 z3="-0.711511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.901135"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.466785"
                                 y3="1.183941"
                                 z3="-1.008134">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="2.158277"
                                 z3="1.333823">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 z3="-0.35892">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.832622"
                                 y3="1.570145"
                                 z3="-0.798944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.952362"
                                 y3="0.710236"
                                 z3="-1.740088">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.652794"
                                 y3="-1.260639"
                                 z3="-0.842879">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="-3.231954"
                                 y3="1.753839"
                                 z3="0.612459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.575986"
                                 y3="-3.123125"
                                 z3="-0.011317">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-4.139356"
                                 y3="2.586835"
                                 z3="1.542518">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.372194"
                                 y3="1.068334"
                                 z3="-1.630566">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="0.391548"
                                 y3="1.650657"
                                 z3="0.597737">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="1.455097"
                                 y3="2.924197"
                                 z3="-0.056623">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.545085"
                                 y3="2.182664"
                                 z3="-1.481096">
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                                 id="a24"
                                 x3="3.839325"
                                 y3="0.446802"
                                 z3="-1.74587">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.221356"
                                 y3="0.874289"
                                 z3="2.131532">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a26"
                                 x3="1.927305"
                                 y3="2.608574"
                                 z3="2.385812">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="5.386079"
                                 y3="1.428543"
                                 z3="0.00691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.378487"
                                 y3="0.151399"
                                 z3="0.70714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.893052"
                                 y3="3.194418"
                                 z3="0.946781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.408948"
                                 y3="2.102126"
                                 z3="2.255368">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="2.584919"
                                 y3="-1.02976"
                                 z3="0.042799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-4.842864"
                                 y3="1.115965"
                                 z3="-0.715867">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-3.975984"
                                 y3="2.562639"
                                 z3="-1.274531">
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                              </property>
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                                 id="a34"
                                 x3="-1.931453"
                                 y3="1.124483"
                                 z3="-1.791894">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a35"
                                 x3="-3.379467"
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                                 z3="-2.763334">
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                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-2.238889"
                                 y3="2.238531"
                                 z3="0.521849">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a37"
                                 x3="-3.048813"
                                 y3="0.757953"
                                 z3="1.06054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-3.632345"
                                 y3="-1.295399"
                                 z3="-1.279005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="-5.125427"
                                 y3="2.101833"
                                 z3="1.674335">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.687217"
                                 y3="2.707507"
                                 z3="2.544153">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-4.316745"
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                           </atom>
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                                 id="a42"
                                 x3="-1.49255"
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                              </property>
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                                 y3="-4.874293"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.355602 0.000000 2.332663 2.448159 0.000000 4.715255 2.362650 4.120974 0.000000 4.117143 2.446672 2.445954 2.329255 0.000000 4.672551 4.116007 2.341030 4.669215 2.340823 0.000000 1.477522 2.859062 3.735038 5.079001 5.114830 6.046758 0.000000 2.513480 3.320290 4.469489 5.253528 5.565367 6.662717 1.555416 0.000000 2.470244 4.322685 4.755384 6.559894 6.459761 7.084904 1.549445 2.552358 0.000000 3.116557 4.438966 4.930204 6.440329 6.383277 7.064570 2.572802 1.545539 2.982819 0.000000 3.100399 5.246457 5.210972 7.557833 7.194490 7.484481 2.580862 2.989710 1.550483 2.555148 0.000000 3.708280 5.501534 5.759335 7.661929 7.513084 7.988490 3.010545 2.554541 2.558047 1.548550 1.548171 0.000000 1.371370 1.373180 1.378296 3.576013 2.745957 3.564306 2.522187 3.268805 3.765359 4.028206 4.458917 4.915889 0.000000 6.010760 3.919225 6.092869 2.519839 4.651197 6.918905 5.839100 5.415900 7.312609 6.621144 8.254106 7.944594 5.231233 0.000000 5.099019 2.880943 5.129004 1.468337 3.728308 6.043263 5.032348 5.021817 6.478086 6.368700 7.580858 7.557065 4.251375 1.549210 0.000000 3.569408 1.372065 2.746417 1.374903 1.377332 3.563659 4.229155 4.590199 5.675682 5.634472 6.565051 6.792277 2.307147 3.573082 2.525512 0.000000 5.580027 3.817446 5.762363 3.120464 4.697412 6.724881 5.431776 4.684736 6.915505 5.640221 7.603982 7.078144 4.918411 1.544863 2.588775 3.701193 0.000000 3.552121 2.740933 1.371017 3.552470 1.372190 1.375076 4.827386 5.428950 5.990698 6.003888 6.535917 6.987978 2.306085 5.766525 4.830162 2.306483 5.588205 0.000000 6.935037 5.322158 7.119566 4.525212 6.026601 7.942033 6.721623 5.745780 8.144158 6.489914 8.692014 7.951368 6.341051 2.571029 3.963090 5.164898 1.543461 6.907652 0.000000 2.086998 2.582181 4.002416 4.551414 4.946044 6.192187 1.106210 2.171802 2.188172 3.508890 3.528358 3.982299 2.688018 5.294668 4.340739 3.898092 5.167132 4.897520 6.538462 0.000000 2.716250 2.731976 4.175604 4.393497 4.856157 6.172326 2.177069 1.105125 3.500532 2.201099 3.992742 3.521568 2.986654 4.449810 4.187069 3.838014 3.625001 4.908774 4.722090 2.503217 0.000000 3.442476 4.024151 5.470585 5.724712 6.381743 7.658555 2.171675 1.110016 2.825022 2.183000 3.392875 2.829807 4.194035 5.508582 5.211657 5.271626 4.877075 6.379456 5.828291 2.434829 1.783600 0.000000 3.405911 4.907872 5.711460 6.978558 7.198129 8.038378 2.161793 2.816606 1.107822 3.383894 2.174389 2.826337 4.601264 7.434451 6.667228 6.267503 7.105992 6.877126 8.267782 2.446533 3.814363 2.635724 0.000000 2.671126 4.545555 4.703368 6.765227 6.490291 6.946030 2.188429 3.513448 1.107436 3.990827 2.202107 3.523547 3.876297 7.811359 6.796796 5.821865 7.567896 5.937005 8.891152 2.546828 4.339231 3.830872 1.780421 0.000000 2.830865 4.249570 4.251833 6.286724 5.864760 6.264535 2.854534 2.178831 3.391826 1.109067 2.836495 2.184001 3.606906 6.761846 6.464033 5.330486 5.728856 5.328813 6.613502 3.861620 2.510672 3.094721 4.063888 4.223129 0.000000 4.111230 5.088932 5.744757 6.845326 6.964159 7.748481 3.528676 2.186641 3.989793 1.107094 3.516248 2.192685 4.855524 6.663165 6.666175 6.181615 5.522075 6.698139 6.125030 4.337255 2.544281 2.507606 4.213263 5.039828 1.777320 0.000000 4.087517 6.257757 6.154953 8.568175 8.201051 8.398094 3.528508 3.986851 2.184911 3.517219 1.107080 2.194567 5.457605 9.254939 8.549712 7.582848 8.645404 7.500949 9.717698 4.349983 5.034258 4.206380 2.484375 2.535450 3.851842 4.360592 0.000000 2.852925 5.161148 4.623524 7.513495 6.812618 6.786168 2.899134 3.432428 2.199889 2.851854 1.110526 2.181191 4.141555 8.467788 7.748714 6.385355 7.777891 5.982098 8.898475 3.917070 4.260918 4.100969 3.099834 2.528876 2.684153 3.855378 1.771062 0.000000 4.425674 6.014353 6.605969 8.065390 8.195681 8.878545 3.410341 2.827848 2.836444 2.180966 2.178640 1.110171 5.621080 8.085287 7.762095 7.335314 7.276865 7.797539 8.077354 4.185413 3.842598 2.650182 2.653171 3.847421 3.095352 2.505631 2.496157 3.090799 0.000000 4.490163 6.358133 6.331480 8.516981 8.198692 8.451154 4.019332 3.516942 3.518690 2.195549 2.191896 1.107253 5.660883 8.805413 8.490578 7.592894 7.823289 7.569061 8.591659 5.038956 4.369333 3.840096 3.835871 4.367433 2.511668 2.536150 2.542451 2.490637 1.780912 0.000000 1.020822 3.253326 2.432587 5.574334 4.634394 4.685196 2.177983 3.162373 2.604347 3.329807 2.826496 3.647080 2.028863 6.975160 6.071882 4.335429 6.473712 3.791625 7.781053 2.944971 3.507630 4.113412 3.682912 2.636875 2.849629 4.377173 3.727069 2.247971 4.513544 4.246323 0.000000 6.839061 4.629281 6.599811 2.770299 4.820690 7.068022 6.815070 6.429124 8.315065 7.573009 9.238055 8.941318 5.915673 1.110752 2.188069 3.980066 2.183200 6.055784 2.785441 6.282188 5.423147 6.585486 8.490059 8.768642 7.620321 7.594964 10.259210 9.380227 9.132393 9.767127 7.768634 0.000000 6.597934 4.652407 6.964155 3.445690 5.658984 7.942599 6.194120 5.703979 7.574073 6.969064 8.574026 8.209589 5.977313 1.109856 2.167012 4.494551 2.183682 6.744153 2.821886 5.564415 4.838640 5.577694 7.533494 8.110362 7.270407 6.946153 9.517168 8.918424 8.200921 9.109300 7.595139 1.776640 0.000000 4.321332 2.372187 4.799181 2.071991 3.940850 6.119229 4.052884 4.085366 5.455161 5.515590 6.604364 6.607734 3.706280 2.190664 1.102969 2.582070 2.805050 4.801033 4.258124 3.308060 3.373949 4.209377 5.586484 5.810615 5.718540 5.877565 7.541514 6.856195 6.760905 7.585302 5.329585 3.103905 2.552659 0.000000 5.851629 3.678989 5.862886 2.110640 4.345193 6.652872 5.732156 5.873482 7.082621 7.293784 8.308689 8.387849 5.021683 2.186392 1.108890 3.256983 3.532494 5.498427 4.752718 4.896946 5.135779 5.961594 7.191769 7.295407 7.439862 7.630697 9.219847 8.518086 8.529827 9.367299 6.820821 2.547032 2.439945 1.789108 0.000000 4.939436 3.510257 5.546398 3.486492 4.936429 6.871090 4.579617 3.701652 6.000643 4.702037 6.671490 6.091492 4.523935 2.175137 2.821540 3.801339 1.108746 5.638871 2.185145 4.363733 2.696396 3.801355 6.121213 6.730343 4.934169 4.579133 7.685140 6.941190 6.220529 6.871494 5.846395 3.093991 2.519827 2.586315 3.793080 0.000000 5.184157 3.403745 5.006966 2.769042 3.883021 5.775469 5.324268 4.686912 6.849371 5.505355 7.444433 6.993602 4.365549 2.175245 2.802694 3.105895 1.107297 4.725093 2.183209 5.184948 3.584298 5.121120 7.208966 7.444406 5.379148 5.472010 8.526853 7.460401 7.357907 7.671546 5.997553 2.549983 3.093395 3.085323 3.838294 1.771519 0.000000 5.568402 3.255539 4.627244 1.021564 2.418791 4.667750 6.049982 6.222795 7.524503 7.344531 8.490320 8.600028 4.334198 2.912372 2.167382 2.027322 3.610512 3.780072 4.825950 5.545831 5.328520 6.721702 7.978299 7.686291 7.113728 7.718912 9.508176 8.379226 9.041249 9.417928 6.361769 2.756295 3.873314 3.001986 2.518877 4.203981 3.167054 0.000000 7.649755 5.859677 7.536592 4.678665 6.145122 8.046515 7.578148 6.700284 9.047888 7.439059 9.615905 8.929811 6.902122 2.840976 4.279841 5.449933 2.198618 7.130149 1.106769 7.362715 5.639117 6.853889 9.227191 9.736719 7.462648 7.106618 10.664211 9.750079 9.113509 9.552063 8.480461 2.600931 3.198339 4.813671 4.963868 3.111112 2.548546 4.742647 0.000000 6.957579 5.633959 7.196186 5.193515 6.373841 8.068544 6.767318 5.629699 8.131404 6.120350 8.484762 7.602019 6.469958 3.534265 4.783704 5.599736 2.201860 7.085651 1.105560 6.761124 4.641314 5.766662 8.293629 8.953430 6.200176 5.617626 9.507789 8.658169 7.762033 8.123902 7.717747 3.807394 3.832325 4.938621 5.674401 2.531266 2.531685 5.535594 1.786581 0.000000 7.490891 5.927163 7.913841 5.140948 6.868618 8.876926 7.076490 6.052895 8.424516 6.868129 9.032794 8.243706 7.009740 2.838718 4.292400 5.880840 2.200529 7.775646 1.106869 6.809640 5.122512 5.930516 8.403445 9.203724 7.153380 6.445828 10.005338 9.362751 8.221693 8.924432 8.379970 3.136161 2.638077 4.509100 4.927415 2.555815 3.110681 5.495843 1.786082 1.787267 0.000000 5.570031 4.693535 3.263996 4.754714 2.511368 1.015957 6.889147 7.446655 7.998216 7.910320 8.451779 8.908540 4.371540 7.014822 6.201265 3.873723 6.922831 2.068857 8.068662 6.947035 6.860856 8.410161 8.916180 7.865700 7.126438 8.534598 9.381735 7.780504 9.775331 9.384393 5.659164 7.004501 8.070429 6.449116 6.735650 7.221067 5.950743 4.531759 8.034863 8.254290 9.027828 0.000000 4.761746 4.694843 2.512419 5.568346 3.264113 1.015946 6.213109 6.890147 7.078313 7.116127 7.319323 7.903503 3.875558 7.775781 6.890163 4.371625 7.484517 2.068742 8.691272 6.491658 6.527898 7.930832 8.097872 6.881681 6.240057 7.847797 8.166802 6.508672 8.858797 8.268539 4.553304 7.988960 8.780956 6.859257 7.525398 7.536042 6.532103 5.642900 8.853430 8.731284 9.629379 1.776177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3905195 0.2421817 0.1719462</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= 227 227 228 228 228 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 11703 LenP2D= 36769.</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= 238 RedAO= T EigKep= 2.00D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 232 232 234 234 MxSgAt= 43 MxSgA2= 43.</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">-836.799961679566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.962519994942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162558315375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.221865586885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259345591943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.224564766746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002699179861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.231273326012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006708559265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232495775123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001222449111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232557537449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061762327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232561341856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003804406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232565970719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004628863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232566439394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232566340277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232566595227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232566602901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232566603135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232566603228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.232566603267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-837.232566603</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.328220015892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.823067976267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.715594326223e+03</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=411476725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   939524096 MDV=   534873212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873212 LenY=   534816127</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=  28441 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">-1.94127665e-02 3.59254256e-01 -2.18256343e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">7 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011171647 -0.004997075 0.000747802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187245 -0.004453380 0.000986229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004392189 0.001997043 -0.000632603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009646908 -0.005632001 0.001911072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004723234 0.001258770 -0.000108633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649886 0.010789290 -0.002494018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000803844 -0.000159679 0.000267812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032822 0.000061139 0.000078126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023651 -0.000125033 -0.000126878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000844 -0.000021655 0.000033485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017136 -0.000012743 0.000040495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006235 0.000011445 0.000016415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002196523 -0.000443375 -0.000028840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037108 -0.000050500 0.000125794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727541 -0.000132344 -0.000110814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002540815 -0.000736452 0.000307707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015989 -0.000002481 0.000077917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000206232 0.003077755 -0.000703814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004418 -0.000010955 -0.000008585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169249 0.000092356 -0.000190370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001846 -0.000012821 0.000009380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000035 0.000005419 -0.000008314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046361 -0.000030083 0.000019156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008580 0.000027348 0.000007101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013797 0.000007789 -0.000012922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009973 -0.000022248 -0.000010784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035112 -0.000003332 -0.000006904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023245 0.000012254 -0.000006222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007553 -0.000002556 0.000001954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010650 -0.000001395 -0.000006794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345878 -0.000618492 0.000125556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017751 0.000016108 -0.000024843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065400 -0.000037668 -0.000000671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136608 0.000086505 0.000044382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117821 0.000030335 -0.000082656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017878 -0.000021349 0.000009598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004550 0.000004371 0.000002791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339336 -0.000594137 -0.000072488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010246 -0.000010388 0.000019479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021699 0.000008416 -0.000007757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009041 -0.000002110 -0.000006384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368454 0.000349193 -0.000110921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422737 0.000298718 -0.000070038</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011171647</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001959716</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">-837.234633086509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234660909149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027822640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234660712908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000196240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234661034005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234661056310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234661059444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234661059674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234661059679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-837.234661060</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">8.330618857047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.908860517462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.758374229427e+03</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=411476725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   939524096 MDV=   534873212</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873212 LenY=   534816127</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=  28441 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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">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 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 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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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.330618857047D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7480.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T17:27:05.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N N N C C C C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.381181 -0.146889 -0.158500 -0.351755 -0.159532 -0.598239 -0.035219 -0.423494 -0.452764 -0.399042 -0.412835 -0.376088 0.091960 -0.415165 -0.335209 0.105914 -0.339725 0.025516 -0.683550 0.247391 0.234978 0.187254 0.197776 0.216475 0.206365 0.198703 0.205820 0.186415 0.190687 0.200403 0.315232 0.195348 0.204816 0.226513 0.224466 0.200322 0.204620 0.316079 0.208011 0.219316 0.207824 0.325431 0.325550</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
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                        <matrix cols="1"
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                                dictRef="g:totaloccup"
                                rows="238">1.15910 0.83116 0.81983 0.72500 0.97810 0.98287 1.16381 0.14683 0.13546 0.43525 1.15961 0.83046 0.87172 0.72885 0.89958 1.10247 0.97283 -0.06093 0.31811 0.33040 1.15965 0.83046 0.87463 0.72459 1.04316 0.94068 0.97877 0.22300 0.04519 0.33462 1.15910 0.83120 0.81964 0.71422 0.97603 0.98559 1.16373 0.15695 0.12769 0.41250 1.15965 0.83047 0.87511 0.72292 1.05213 0.95344 0.95711 0.24290 0.07058 0.29115 1.15907 0.83135 0.82277 0.71905 1.00848 0.97480 1.17277 0.19382 0.21730 0.49467 1.17437 0.81414 0.73101 0.58395 0.90775 0.75691 0.91810 0.01764 0.02471 0.10098 1.17430 0.81418 0.72315 0.63907 0.91217 0.88726 0.85810 0.18880 0.16594 0.06683 1.17429 0.81420 0.72048 0.65801 0.85420 0.92264 0.88388 0.06320 0.23332 0.14066 1.17429 0.81428 0.72234 0.62729 0.85597 0.91798 0.88190 0.06001 0.20399 0.13695 1.17430 0.81427 0.72260 0.62352 0.89785 0.89029 0.86391 0.17689 0.17110 0.07831 1.17431 0.81428 0.72326 0.62193 0.87127 0.88708 0.89269 0.08831 0.16324 0.13952 1.17441 0.81431 0.78487 0.21811 0.87320 0.87545 0.79272 0.06352 0.11894 0.19837 1.17433 0.81424 0.72742 0.60654 0.88417 0.89576 0.86800 0.14864 0.15222 0.06623 1.17430 0.81426 0.72863 0.65498 0.96500 0.76887 0.90332 0.16964 0.07824 0.14403 1.17442 0.81431 0.78468 0.20779 0.87220 0.87434 0.78984 0.06860 0.13540 0.16506 1.17429 0.81430 0.72508 0.60262 0.88861 0.90954 0.85700 0.13123 0.15891 0.06686 1.17445 0.81429 0.78457 0.22032 0.88352 0.85634 0.78540 0.26247 0.02219 0.17733 1.17426 0.81436 0.72423 0.68977 0.89747 0.90079 0.90112 0.19742 0.19876 0.19540 0.51542 0.24253 0.51277 0.24530 0.51338 0.30004 0.51293 0.28688 0.51349 0.27004 0.51284 0.27971 0.51495 0.28703 0.51480 0.27963 0.51544 0.29601 0.51352 0.29615 0.51532 0.28439 0.49284 0.19002 0.51301 0.30236 0.51235 0.29567 0.50758 0.24582 0.51503 0.27195 0.51366 0.28845 0.51321 0.27215 0.49251 0.19919 0.51080 0.28231 0.51111 0.27217 0.51091 0.28414 0.48952 0.18469 0.48953 0.18456</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N N N C C C C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.377411 -0.153098 -0.154759 -0.346647 -0.155434 -0.594081 -0.029551 -0.429792 -0.464877 -0.394998 -0.413053 -0.375895 0.086104 -0.337561 -0.401283 0.113348 -0.328440 0.019122 -0.693569 0.242044 0.241926 0.186582 0.200189 0.216468 0.207451 0.198020 0.205567 0.188549 0.190334 0.200288 0.317139 0.184634 0.191988 0.246602 0.213016 0.197887 0.214638 0.308297 0.206887 0.216720 0.204947 0.325792 0.325910</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">7.39164786e-02 2.83126536e-01 2.01798403e-02</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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7455</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7495 2.9350 -5.1508</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8302 3.7455 -8.5757 1.7495 2.9350 -5.1508</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.2184 -106.6627 23.3284 6.7205 -7.4984 -9.3949 8.7511 -2.1257 25.8786 1.6287</array>
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                  </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">-837.2346611</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.28E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.698E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5911594,2.7846998,-6.3758592,1.3007101,2.1821336,-3.8294621</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H24N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0739165 0.2831265 0.0201798</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="1.79199986"
                        y3="-0.49236176"
                        z3="-0.31012986">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000030526 -0.000005615 -0.000013043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015111 -0.000009879 -0.000031839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004112 -0.000013830 0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012774 0.000008955 0.000008576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012027 -0.000008975 0.000018529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005091 0.000004839 -0.000014686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000039449 0.000017308 -0.000054356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011262 -0.000004235 -0.000026728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026575 0.000058534 0.000014632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040794 -0.000003244 -0.000027933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017827 -0.000002851 -0.000019587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012205 -0.000019177 -0.000005714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018305 0.000012551 0.000014549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010382 -0.000000356 0.000006322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009623 0.000002766 0.000006970</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010962 0.000008372 0.000004878</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004039 -0.000004363 0.000006518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002862 -0.000002613 0.000007707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003457 0.000002812 0.000009965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006310 -0.000009392 0.000004748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000594 -0.000001065 0.000010976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001528 -0.000002521 0.000010544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001682 -0.000009994 0.000025938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003292 0.000006135 -0.000000010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006209 0.000012181 0.000001664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000015768 -0.000007323 -0.000004204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005592 -0.000012571 0.000010231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001904 -0.000002213 -0.000000661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006725 0.000008794 0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007778 -0.000002851 0.000005778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000006324 -0.000009635 -0.000006136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000006718 0.000000217 -0.000003467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000005620 -0.000009329 -0.000005226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000148 -0.000000115 -0.000002300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001191 -0.000001391 0.000000076</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.50785651"
                        y3="-0.50490851"
                        z3="-0.81940901"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.6343584"
                        y3="-2.48319056"
                        z3="0.06106202"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.81573025"
                        y3="-0.6817781"
                        z3="-1.29327524"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.75561642"
                        y3="-2.57695286"
                        z3="-0.45071906"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.61248806"
                        y3="-4.43610459"
                        z3="0.39560634"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.96934323"
                        y3="0.91849347"
                        z3="-0.71151134"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44438597"
                        y3="1.90113473"
                        z3="0.37391767"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46678465"
                        y3="1.18394119"
                        z3="-1.00813408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.31003204"
                        y3="1.87132111"
                        z3="1.65394035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34209161"
                        y3="1.17230103"
                        z3="0.27159252"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.79771078"
                        y3="2.15827737"
                        z3="1.33382262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.60123523"
                        y3="-1.17085718"
                        z3="-0.35891965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.83262173"
                        y3="1.57014462"
                        z3="-0.79894387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95236189"
                        y3="0.71023618"
                        z3="-1.7400879"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.65279408"
                        y3="-1.26063898"
                        z3="-0.84287899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.23195423"
                        y3="1.75383869"
                        z3="0.61245879"/>
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                        id="a18"
                        x3="-0.57598618"
                        y3="-3.12312494"
                        z3="-0.01131662"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.13935609"
                        y3="2.58683498"
                        z3="1.54251839"/>
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                        x3="1.37219392"
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                        z3="-1.63056574"/>
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                        z3="0.59773676"/>
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                        id="a22"
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                        z3="-0.05662315"/>
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                        id="a23"
                        x3="3.54508474"
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                        z3="-1.48109561"/>
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                        id="a24"
                        x3="3.83932474"
                        y3="0.44680194"
                        z3="-1.74586972"/>
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                        id="a25"
                        x3="2.22135619"
                        y3="0.87428927"
                        z3="2.13153243"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92730522"
                        y3="2.60857372"
                        z3="2.38581216"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.3860794"
                        y3="1.42854326"
                        z3="0.00691044"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.37848703"
                        y3="0.15139892"
                        z3="0.70714014"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.89305238"
                        y3="3.19441816"
                        z3="0.94678144"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40894825"
                        y3="2.10212632"
                        z3="2.2553676"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.58491868"
                        y3="-1.02976044"
                        z3="0.04279949"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.84286411"
                        y3="1.11596547"
                        z3="-0.71586664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.97598394"
                        y3="2.56263895"
                        z3="-1.27453069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.93145272"
                        y3="1.12448298"
                        z3="-1.79189427"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.3794668"
                        y3="0.72389901"
                        z3="-2.76333384"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.23888851"
                        y3="2.23853131"
                        z3="0.52184887"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.04881252"
                        y3="0.75795254"
                        z3="1.06053965"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.63234495"
                        y3="-1.29539889"
                        z3="-1.27900544"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.12542706"
                        y3="2.10183328"
                        z3="1.67433513"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.68721714"
                        y3="2.7075071"
                        z3="2.54415253"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.31674487"
                        y3="3.59769548"
                        z3="1.12796647"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.49254959"
                        y3="-4.94186303"
                        z3="0.35237808"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.24268067"
                        y3="-4.87429311"
                        z3="0.72549185"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213560</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-2017</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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H24N6)]</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="1.7920"
                        y3="-0.49236"
                        z3="-0.31013"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.50786"
                        y3="-0.50491"
                        z3="-0.81941"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.63436"
                        y3="-2.48319"
                        z3="0.06106"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.81573"
                        y3="-0.68178"
                        z3="-1.29328"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.75562"
                        y3="-2.57695"
                        z3="-0.45072"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.61249"
                        y3="-4.43611"
                        z3="0.39561"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.96934"
                        y3="0.91849"
                        z3="-0.71151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44439"
                        y3="1.90114"
                        z3="0.37392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46679"
                        y3="1.18394"
                        z3="-1.00813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.31003"
                        y3="1.87132"
                        z3="1.65394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34209"
                        y3="1.1723"
                        z3="0.27159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.79771"
                        y3="2.15828"
                        z3="1.33382"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.60124"
                        y3="-1.17086"
                        z3="-0.35892"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.83262"
                        y3="1.57015"
                        z3="-0.79894"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95236"
                        y3="0.71024"
                        z3="-1.74009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.65279"
                        y3="-1.26064"
                        z3="-0.84288"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.23195"
                        y3="1.75384"
                        z3="0.61246"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.57599"
                        y3="-3.12312"
                        z3="-0.01132"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.13936"
                        y3="2.58684"
                        z3="1.54252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.37219"
                        y3="1.06833"
                        z3="-1.63057"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.39155"
                        y3="1.65066"
                        z3="0.59774"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4551"
                        y3="2.9242"
                        z3="-0.05662"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.54509"
                        y3="2.18266"
                        z3="-1.4811"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.83933"
                        y3="0.4468"
                        z3="-1.74587"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.22136"
                        y3="0.87429"
                        z3="2.13153"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92731"
                        y3="2.60857"
                        z3="2.38581"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.38608"
                        y3="1.42854"
                        z3="0.00691"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.37849"
                        y3="0.1514"
                        z3="0.70714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.89305"
                        y3="3.19442"
                        z3="0.94678"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40895"
                        y3="2.10213"
                        z3="2.25537"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.58492"
                        y3="-1.02976"
                        z3="0.0428"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.84286"
                        y3="1.11597"
                        z3="-0.71587"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.97598"
                        y3="2.56264"
                        z3="-1.27453"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.93145"
                        y3="1.12448"
                        z3="-1.79189"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.37947"
                        y3="0.7239"
                        z3="-2.76333"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.23889"
                        y3="2.23853"
                        z3="0.52185"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.04881"
                        y3="0.75795"
                        z3="1.06054"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.63235"
                        y3="-1.2954"
                        z3="-1.27901"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.12543"
                        y3="2.10183"
                        z3="1.67434"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.68722"
                        y3="2.70751"
                        z3="2.54415"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.31675"
                        y3="3.5977"
                        z3="1.12797"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.49255"
                        y3="-4.94186"
                        z3="0.35238"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.24268"
                        y3="-4.87429"
                        z3="0.72549"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C13H24N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</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/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/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-20208.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=000213560-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=3GB</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">000213560</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">14 14 14 14 14 14 12 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">2 2 2 2 2 2 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000364 0.000081 0.088261 0.026368</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">-4.028972e-05</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">1480.1897357447</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="1.7920"
                                 y3="-0.492362"
                                 z3="-0.31013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.507857"
                                 y3="-0.504909"
                                 z3="-0.819409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.634358"
                                 y3="-2.483191"
                                 z3="0.061062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.81573"
                                 y3="-0.681778"
                                 z3="-1.293275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.755616"
                                 y3="-2.576953"
                                 z3="-0.450719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.612488"
                                 y3="-4.436105"
                                 z3="0.395606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.969343"
                                 y3="0.918493"
                                 z3="-0.711511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.444386"
                                 y3="1.901135"
                                 z3="0.373918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.466785"
                                 y3="1.183941"
                                 z3="-1.008134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.310032"
                                 y3="1.871321"
                                 z3="1.65394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.342092"
                                 y3="1.172301"
                                 z3="0.271593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.797711"
                                 y3="2.158277"
                                 z3="1.333823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.601235"
                                 y3="-1.170857"
                                 z3="-0.35892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.832622"
                                 y3="1.570145"
                                 z3="-0.798944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.952362"
                                 y3="0.710236"
                                 z3="-1.740088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.652794"
                                 y3="-1.260639"
                                 z3="-0.842879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.231954"
                                 y3="1.753839"
                                 z3="0.612459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.575986"
                                 y3="-3.123125"
                                 z3="-0.011317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.139356"
                                 y3="2.586835"
                                 z3="1.542518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.372194"
                                 y3="1.068334"
                                 z3="-1.630566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.391548"
                                 y3="1.650657"
                                 z3="0.597737">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.455097"
                                 y3="2.924197"
                                 z3="-0.056623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.545085"
                                 y3="2.182664"
                                 z3="-1.481096">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.839325"
                                 y3="0.446802"
                                 z3="-1.74587">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.221356"
                                 y3="0.874289"
                                 z3="2.131532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.927305"
                                 y3="2.608574"
                                 z3="2.385812">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.386079"
                                 y3="1.428543"
                                 z3="0.00691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.378487"
                                 y3="0.151399"
                                 z3="0.70714">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.893052"
                                 y3="3.194418"
                                 z3="0.946781">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.408948"
                                 y3="2.102126"
                                 z3="2.255368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.584919"
                                 y3="-1.02976"
                                 z3="0.042799">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.842864"
                                 y3="1.115965"
                                 z3="-0.715867">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.975984"
                                 y3="2.562639"
                                 z3="-1.274531">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.931453"
                                 y3="1.124483"
                                 z3="-1.791894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.379467"
                                 y3="0.723899"
                                 z3="-2.763334">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.238889"
                                 y3="2.238531"
                                 z3="0.521849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.048813"
                                 y3="0.757953"
                                 z3="1.06054">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.632345"
                                 y3="-1.295399"
                                 z3="-1.279005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.125427"
                                 y3="2.101833"
                                 z3="1.674335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.687217"
                                 y3="2.707507"
                                 z3="2.544153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.316745"
                                 y3="3.597695"
                                 z3="1.127966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.49255"
                                 y3="-4.941863"
                                 z3="0.352378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.242681"
                                 y3="-4.874293"
                                 z3="0.725492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.821886 5.564415 4.838640 5.577694 7.533494 8.110363 7.270407 6.946153 9.517168 8.918424 8.200921 9.109300 7.595139 1.776641 0.000000 4.321332 2.372187 4.799182 2.071991 3.940850 6.119229 4.052884 4.085366 5.455162 5.515590 6.604365 6.607735 3.706280 2.190664 1.102969 2.582070 2.805050 4.801033 4.258123 3.308060 3.373949 4.209377 5.586485 5.810615 5.718539 5.877565 7.541513 6.856195 6.760905 7.585302 5.329585 3.103904 2.552658 0.000000 5.851630 3.678989 5.862886 2.110640 4.345193 6.652873 5.732156 5.873482 7.082622 7.293784 8.308689 8.387850 5.021683 2.186392 1.108890 3.256983 3.532494 5.498427 4.752717 4.896946 5.135780 5.961594 7.191770 7.295408 7.439862 7.630697 9.219847 8.518086 8.529827 9.367299 6.820821 2.547031 2.439945 1.789108 0.000000 4.939436 3.510258 5.546398 3.486492 4.936429 6.871090 4.579617 3.701653 6.000644 4.702037 6.671490 6.091493 4.523935 2.175137 2.821540 3.801339 1.108745 5.638871 2.185144 4.363734 2.696396 3.801355 6.121214 6.730344 4.934169 4.579133 7.685140 6.941190 6.220530 6.871494 5.846395 3.093991 2.519827 2.586315 3.793080 0.000000 5.184158 3.403746 5.006967 2.769043 3.883022 5.775470 5.324268 4.686913 6.849372 5.505355 7.444434 6.993603 4.365550 2.175246 2.802695 3.105895 1.107297 4.725094 2.183208 5.184948 3.584298 5.121120 7.208967 7.444407 5.379149 5.472010 8.526853 7.460401 7.357907 7.671546 5.997554 2.549983 3.093395 3.085323 3.838294 1.771518 0.000000 5.568402 3.255538 4.627244 1.021565 2.418791 4.667750 6.049981 6.222795 7.524503 7.344530 8.490321 8.600028 4.334197 2.912372 2.167382 2.027322 3.610513 3.780072 4.825950 5.545831 5.328520 6.721702 7.978300 7.686292 7.113728 7.718912 9.508176 8.379226 9.041249 9.417928 6.361769 2.756294 3.873314 3.001986 2.518878 4.203981 3.167055 0.000000 7.649755 5.859677 7.536592 4.678664 6.145122 8.046515 7.578147 6.700284 9.047888 7.439059 9.615905 8.929811 6.902122 2.840976 4.279841 5.449932 2.198618 7.130149 1.106769 7.362715 5.639117 6.853889 9.227191 9.736720 7.462648 7.106618 10.664210 9.750079 9.113509 9.552063 8.480461 2.600931 3.198339 4.813671 4.963868 3.111111 2.548545 4.742647 0.000000 6.957579 5.633959 7.196186 5.193515 6.373842 8.068544 6.767318 5.629698 8.131405 6.120350 8.484762 7.602019 6.469958 3.534265 4.783704 5.599736 2.201860 7.085651 1.105561 6.761125 4.641314 5.766661 8.293629 8.953431 6.200176 5.617626 9.507789 8.658169 7.762033 8.123901 7.717747 3.807395 3.832326 4.938621 5.674401 2.531266 2.531685 5.535594 1.786581 0.000000 7.490891 5.927163 7.913841 5.140948 6.868617 8.876926 7.076489 6.052895 8.424516 6.868129 9.032794 8.243707 7.009739 2.838717 4.292400 5.880840 2.200528 7.775646 1.106869 6.809640 5.122511 5.930515 8.403445 9.203724 7.153380 6.445828 10.005338 9.362751 8.221692 8.924432 8.379970 3.136161 2.638077 4.509099 4.927414 2.555815 3.110680 5.495842 1.786082 1.787268 0.000000 5.570031 4.693534 3.263996 4.754714 2.511368 1.015957 6.889146 7.446656 7.998217 7.910320 8.451779 8.908540 4.371541 7.014822 6.201265 3.873723 6.922831 2.068858 8.068662 6.947035 6.860856 8.410161 8.916181 7.865701 7.126437 8.534598 9.381735 7.780504 9.775331 9.384393 5.659164 7.004501 8.070429 6.449116 6.735650 7.221066 5.950744 4.531758 8.034863 8.254290 9.027827 0.000000 4.761746 4.694842 2.512419 5.568346 3.264113 1.015947 6.213108 6.890147 7.078312 7.116127 7.319323 7.903502 3.875558 7.775782 6.890163 4.371625 7.484517 2.068742 8.691272 6.491658 6.527898 7.930832 8.097873 6.881681 6.240056 7.847797 8.166801 6.508672 8.858796 8.268538 4.553305 7.988960 8.780956 6.859257 7.525398 7.536042 6.532104 5.642900 8.853430 8.731284 9.629379 1.776177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H24N6</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="-1.737942"
                                 y3="0.923513"
                                 z3="-0.291691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.565003"
                                 y3="0.557068"
                                 z3="-0.624902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.280926"
                                 y3="2.586723"
                                 z3="0.451383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.902092"
                                 y3="0.344224"
                                 z3="-0.898439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.125171"
                                 y3="2.28213"
                                 z3="0.1342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.260121"
                                 y3="4.200586"
                                 z3="1.159222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.127621"
                                 y3="-0.361568"
                                 z3="-0.907957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.899977"
                                 y3="-1.560454"
                                 z3="0.056496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.611435"
                                 y3="-0.29107"
                                 z3="-1.348533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.868481"
                                 y3="-1.531125"
                                 z3="1.260584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.59266"
                                 y3="-0.277504"
                                 z3="-0.148112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.344315"
                                 y3="-1.480361"
                                 z3="0.79438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.444968"
                                 y3="1.359129"
                                 z3="-0.153436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.439376"
                                 y3="-2.10685"
                                 z3="-0.667893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.827526"
                                 y3="-0.977378"
                                 z3="-1.53391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.824641"
                                 y3="1.073346"
                                 z3="-0.45365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.67835"
                                 y3="-2.35358"
                                 z3="0.653685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.026547"
                                 y3="2.984135"
                                 z3="0.562124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.322737"
                                 y3="-3.460689"
                                 z3="1.514698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.479395"
                                 y3="-0.50279"
                                 z3="-1.793148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.846651"
                                 y3="-1.549937"
                                 z3="0.390707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.053371"
                                 y3="-2.49691"
                                 z3="-0.5194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.822333"
                                 y3="-1.185235"
                                 z3="-1.967615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.768992"
                                 y3="0.594176"
                                 z3="-1.995008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.648197"
                                 y3="-0.641218"
                                 z3="1.884739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.700397"
                                 y3="-2.417688"
                                 z3="1.901998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.634318"
                                 y3="-0.290001"
                                 z3="-0.522836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.486241"
                                 y3="0.665316"
                                 z3="0.428978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.587199"
                                 y3="-2.418835"
                                 z3="0.253314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.02357"
                                 y3="-1.427837"
                                 z3="1.667228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.451227"
                                 y3="1.553429"
                                 z3="0.077777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.501948"
                                 y3="-1.871631"
                                 z3="-0.445669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.446739"
                                 y3="-3.037522"
                                 z3="-1.272522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.758662"
                                 y3="-1.175788"
                                 z3="-1.720191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.344427"
                                 y3="-0.93966"
                                 z3="-2.51423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.627795"
                                 y3="-2.620808"
                                 z3="0.420794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.635412"
                                 y3="-1.408317"
                                 z3="1.228785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.810976"
                                 y3="0.780944"
                                 z3="-0.734737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.362418"
                                 y3="-3.197189"
                                 z3="1.787774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.759113"
                                 y3="-3.621358"
                                 z3="2.45213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.354005"
                                 y3="-4.423779"
                                 z3="0.970053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.217215"
                                 y3="4.527656"
                                 z3="1.254963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.470217"
                                 y3="4.749095"
                                 z3="1.486843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C13H24N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1792999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3905195 0.2421817 0.1719462</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= 13203 NPrTT= 66174 LenC2= 11703 LenP2D= 36769.</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= 238 RedAO= T EigKep= 2.00D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43.</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">-836.798602088277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.962647973415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164045885137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.225104805952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262456832537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.226548319158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001443513206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.233343436005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006795116847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234411300841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001067864836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234461675779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050374939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234465626459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003950679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234670816187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205189728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234673360838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002544651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234672652346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000708492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234673537880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000885534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234673547370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234673547647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234673547706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.234673547735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-837.234673548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.330619173368e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.908860555575e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.758374228945e+03</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">IVT=      191824 IEndB=      191824 NGot=   402653184 MDV=   402534883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534883 LenY=   402477798</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">Fock matrices will be formed incrementally for  20 cycles.</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652512 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 780000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.09D+02 9.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.66D+01 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.64D-01 4.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 9.60D-05 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 8.61D-09 7.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.02D-12 9.66D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.57D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 590 with 132 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 189.23 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">222.302 3.224 203.379 -3.688 20.140 142.008</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.213 3.994 335.876 -9.815 63.120 235.463</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">PT4650.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T17:46:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.00855 -14.00575 -14.00300 -13.97088 -13.97034 -13.97006 -9.99107 -9.98856 -9.98701 -9.92832 -9.92099 -9.89320 -9.89270 -9.88940 -9.88721 -9.88323 -9.88234 -9.88054 -9.87621 -0.92966 -0.86754 -0.86095 -0.81148 -0.77909 -0.76925 -0.73603 -0.70723 -0.66545 -0.66322 -0.65081 -0.58984 -0.58603 -0.56007 -0.54412 -0.54304 -0.52000 -0.50870 -0.50237 -0.48408 -0.44398 -0.43641 -0.42721 -0.41646 -0.40931 -0.40111 -0.39668 -0.38846 -0.38461 -0.37974 -0.37570 -0.36381 -0.34063 -0.33091 -0.32982 -0.32769 -0.32412 -0.31439 -0.31312 -0.30885 -0.29456 -0.29199 -0.28746 -0.27691 -0.27464 -0.27283 -0.25837 -0.25615 -0.19771 -0.19559 -0.19420 -0.18846 -0.18041</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.01609 -0.01387 0.06914 0.07957 0.08165 0.08751 0.09475 0.09948 0.10231 0.10773 0.10930 0.11681 0.12092 0.12352 0.13178 0.13450 0.13619 0.14914 0.15428 0.16010 0.16280 0.16870 0.17424 0.17939 0.18350 0.18674 0.19003 0.19149 0.19787 0.20062 0.20441 0.20943 0.21185 0.21366 0.21627 0.22155 0.22620 0.22927 0.23251 0.23847 0.24529 0.25264 0.26632 0.27009 0.27871 0.28503 0.29217 0.29605 0.30329 0.30530 0.31215 0.31545 0.32258 0.32426 0.32805 0.33309 0.34391 0.35387 0.35923 0.36143 0.36577 0.37029 0.37411 0.37904 0.39804 0.40441 0.41865 0.42168 0.42781 0.43887 0.43941 0.44332 0.45131 0.46252 0.46797 0.47234 0.48415 0.49625 0.50228 0.50446 0.52412 0.53707 0.54079 0.55827 0.56913 0.58278 0.60620 0.61713 0.64255 0.65839 0.66772 0.67870 0.69843 0.70648 0.72122 0.73225 0.75177 0.76035 0.77153 0.80115 0.81843 0.83293 0.83523 0.86708 0.88211 0.88709 0.89532 0.91484 0.93392 0.94793 0.95301 0.96214 0.97909 0.99338 0.99995 1.02032 1.04160 1.04610 1.05493 1.06055 1.08979 1.09558 1.10846 1.11169 1.11450 1.12250 1.14488 1.15385 1.16071 1.17333 1.18312 1.20465 1.21258 1.25488 1.27363 1.28151 1.31005 1.32687 1.36793 1.38136 1.39819 1.42680 1.43670 1.45419 1.51163 1.54743 1.61630 22.41425 22.47227 22.47787 22.48354 22.51316 22.59385 22.60553 22.61360 22.65116 22.66596 22.67205 22.67648 22.69836 31.46941 31.50809 31.51565 31.54484 31.58431 31.59943</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N N N C C C C C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.377494 -0.153200 -0.154750 -0.346740 -0.155450 -0.593966 -0.029258 -0.429692 -0.465203 -0.395129 -0.412673 -0.375994 0.086161 -0.337503 -0.401330 0.113434 -0.328310 0.019083 -0.693684 0.241988 0.241932 0.186565 0.200220 0.216474 0.207449 0.198025 0.205541 0.188477 0.190337 0.200291 0.317117 0.184608 0.191972 0.246596 0.213029 0.197846 0.214614 0.308304 0.206909 0.216735 0.204974 0.325792 0.325907</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.060377 -0.153200 -0.154750 -0.038436 -0.155450 0.057732 0.212730 -0.001195 -0.048510 0.010344 -0.018655 0.014633 0.086161 0.039077 0.058294 0.113434 0.084151 0.019083 -0.065067</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">-1.25675483e-01 -2.63602522e-01 -2.70126762e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22301552e+02 3.22441054e+00 2.03379347e+02 -3.68837515e+00 2.01403930e+01 1.42007932e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1792999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10,15-16H,2-9,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,14,12,10,11,8,9,15,7,18,16,13,6,4,1,5,3,2/E:(5,6)(7,8)/CRV:11.3,12.3,13.3,17.2,18.2,19.2/rA:43NN2N2NN2NCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;;s4s14;s2s4s5;s14;s3s5s6;s17;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s17;s17;s4;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
