<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-4.72343"
                        y3="-0.06627"
                        z3="0.18229"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.45027"
                        y3="1.24277"
                        z3="-0.31205"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.89241"
                        y3="0.00743"
                        z3="0.00968"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.29385"
                        y3="-0.03246"
                        z3="0.62821"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.19704"
                        y3="-0.11687"
                        z3="1.08747"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.37798"
                        y3="0.08452"
                        z3="-0.4558"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.56396"
                        y3="-0.0786"
                        z3="0.47019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.22406"
                        y3="-1.2542"
                        z3="0.08488"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21916"
                        y3="1.15192"
                        z3="0.24921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.82113"
                        y3="0.10011"
                        z3="-0.8107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.49304"
                        y3="-1.17326"
                        z3="-0.4934"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.07429"
                        y3="0.0923"
                        z3="-0.67582"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.77879"
                        y3="-0.80998"
                        z3="-0.72966"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.75041"
                        y3="0.94798"
                        z3="-0.55797"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.44008"
                        y3="-0.9774"
                        z3="1.19136"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.40629"
                        y3="0.77865"
                        z3="1.37254"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05521"
                        y3="-1.05614"
                        z3="1.66111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08669"
                        y3="0.69649"
                        z3="1.83419"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.26168"
                        y3="-0.73665"
                        z3="-1.19802"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.26163"
                        y3="1.03715"
                        z3="-1.0157"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.83302"
                        y3="0.63818"
                        z3="0.9206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.75066"
                        y3="-2.22398"
                        z3="0.23436"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.74856"
                        y3="2.10152"
                        z3="0.52792"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.83659"
                        y3="1.06814"
                        z3="-1.33263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.7854"
                        y3="-0.03107"
                        z3="-0.29238"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.75442"
                        y3="-0.69746"
                        z3="-1.56922"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.02295"
                        y3="-2.07233"
                        z3="-0.79778"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.06703"
                        y3="0.20521"
                        z3="-1.12457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C10H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/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-19704.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=000253226.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">000253226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 10 21 9 12 4 5 13 14 6 15 16 7 17 18 19 20 8 9 11 22 23 24 25 26 12 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4967 1.4895 1.0263 1.3561 1.3584 1.5324 1.5375 1.108 1.1077 1.5376 1.1097 1.1066 1.5003 1.1097 1.1097 1.113 1.1111 1.4022 1.4115 1.3969 1.0895 1.0959 1.0999 1.1026 1.1027 1.4045 1.0871 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 10 9 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 5 5 8 7 7 11 2 2 7 1 1 1 24 24 25 8 8 12 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">10 21 21 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 8 9 9 11 22 22 7 23 23 24 25 26 25 26 26 12 27 27 11 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">111.5315 109.4827 108.9179 118.1079 111.2833 110.1148 110.2543 109.5997 109.6968 105.7419 110.9955 110.3357 110.2022 109.248 110.292 105.6293 110.7997 109.8914 109.9981 110.5317 110.4123 105.0605 109.0024 107.6925 113.2876 109.8974 110.2839 106.5942 121.3697 120.6357 117.9921 119.5263 120.2668 120.2069 122.9996 115.9179 121.0825 115.1514 108.5316 109.4634 108.391 108.1202 106.8719 118.8108 120.7178 120.4714 122.563 116.0254 121.4116</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">10 10 10 21 21 21 6 6 6 21 21 21 12 12 9 9 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 5 5 9 9 5 5 8 8 7 7 22 22 8 8 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">6 6 6 6 6 6 10 10 10 10 10 10 9 9 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">4 19 20 4 19 20 24 25 26 24 25 26 7 23 11 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 8 9 8 9 8 9 11 22 11 22 2 23 2 23 12 27 12 27 2 28 2 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">177.4029 -63.4091 54.2143 56.7866 175.9746 -66.4019 -58.9477 179.3841 63.081 61.9987 -59.6695 -175.9726 0.0266 -179.9446 0.068 -179.9356 -179.6879 -58.4358 57.8299 -57.9488 63.3033 179.569 58.354 179.6062 -64.1281 179.9175 57.4769 -57.7203 57.8794 -64.5612 -179.7584 -57.8017 179.7578 64.5605 175.6308 57.8252 -59.4056 53.7417 -64.064 178.7053 -61.9391 -179.7448 63.0245 -91.7139 87.7011 30.353 -150.2319 146.1655 -34.4195 179.6342 -0.3077 0.2042 -179.7377 -179.597 0.3726 -0.1627 179.807 -0.1184 179.8981 179.8236 -0.1599 -0.0217 179.9821 179.9619 -0.0344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 4904 LenP2D= 16525.</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= 152 RedAO= T EigKep= 1.53D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 152</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="78">0.00084 0.00267 0.00273 0.00332 0.00415 0.00481 0.01407 0.01500 0.02007 0.02066 0.02092 0.02101 0.02174 0.02273 0.03151 0.03467 0.03483 0.04105 0.04133 0.04793 0.04832 0.05363 0.05523 0.06774 0.07370 0.08318 0.08350 0.08981 0.09384 0.11735 0.12190 0.12215 0.12672 0.12831 0.15557 0.15998 0.15999 0.16003 0.16019 0.16100 0.16221 0.21205 0.21904 0.21989 0.22142 0.22381 0.22823 0.23293 0.23898 0.24856 0.27906 0.28957 0.29087 0.31450 0.32344 0.32458 0.32629 0.32636 0.32684 0.32823 0.32880 0.32982 0.33184 0.33377 0.33441 0.33588 0.34131 0.34208 0.34876 0.35253 0.35730 0.40916 0.43146 0.43657 0.45449 0.46351 0.51248 0.52957</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.90102690D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00103645 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.79132 2.78623 1.94454 2.58066 2.58143 2.91774 2.93782 2.09558 2.09485 2.91214 2.09273 2.10034 2.86888 2.09379 2.09369 2.09583 2.11991 2.68060 2.68385 2.66864 2.07282 2.07484 2.11362 2.08730 2.09046 2.67244 2.06898 2.07127 2.00179 1.94216 1.95547 2.04625 1.96417 1.91357 1.92063 1.90393 1.90274 1.85554 1.96927 1.92428 1.90635 1.89258 1.90835 1.85976 1.96392 1.89684 1.89882 1.91997 1.91775 1.86364 1.93822 1.88125 1.97000 1.90817 1.90712 1.85641 2.12589 2.11667 2.04011 2.08952 2.09218 2.10147 2.17210 2.01626 2.09482 1.99808 1.91541 1.91011 1.88732 1.87327 1.87550 2.07180 2.11466 2.09671 2.14656 2.02345 2.11317 -3.10064 -1.01088 1.03397 0.94006 3.02982 -1.20852 -0.98579 -3.11143 1.11765 1.25000 -0.87564 -2.92974 -0.00319 3.13456 -0.00332 -3.14117 3.14045 -1.02382 1.01415 -1.02039 1.09854 3.13650 1.01459 3.13351 -1.11171 3.11929 0.98850 -1.03452 0.99147 -1.13933 3.12085 -1.02792 3.12447 1.10146 3.13358 1.05995 -0.96526 0.99679 -1.07684 -3.10205 -1.02443 -3.09807 1.15991 -1.47210 1.63404 0.64555 -2.53149 2.69247 -0.48458 3.10396 -0.04385 -0.00366 3.13172 -3.10117 0.04443 0.00664 -3.13095 -0.00216 3.13606 -3.13750 0.00072 0.00596 -3.13956 -3.13230 0.00537</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00003 0.00003 0.00004 0.00005 0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00005 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00030 0.00026 0.00018 0.00006 0.00006 -0.00001 0.00003 0.00000 0.00000 -0.00008 -0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00005 0.00000 0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00005 -0.00007 -0.00002 0.00000 0.00000 0.00001 -0.00053 -0.00039 -0.00034 -0.00014 -0.00019 0.00004 -0.00001 0.00006 0.00003 0.00009 0.00002 -0.00003 -0.00005 -0.00006 0.00001 0.00012 0.00009 -0.00002 -0.00006 -0.00013 -0.00013 0.00026 -0.00021 -0.00002 -0.00009 0.00009 0.00010 0.00015 -0.00001 0.00006 -0.00004 -0.00001 -0.00001 0.00002 0.00012 -0.00001 -0.00010 -0.00007 -0.00014 -0.00014 0.00011 0.00005 0.00022 0.00001 0.00001 -0.00002 0.00007 0.00001 -0.00008 -0.00015 -0.00017 -0.00005 0.00114 0.00112 0.00124 0.00008 0.00009 -0.00001 -0.00125 -0.00124 -0.00134 -0.00003 0.00006 -0.00024 0.00004 -0.00067 -0.00076 -0.00066 -0.00069 -0.00079 -0.00068 -0.00057 -0.00067 -0.00056 -0.00029 -0.00017 -0.00044 -0.00025 -0.00014 -0.00040 -0.00041 -0.00029 -0.00055 -0.00015 -0.00006 -0.00034 -0.00007 0.00002 -0.00026 -0.00019 -0.00010 -0.00038 0.00080 0.00095 0.00074 0.00089 0.00090 0.00105 0.00006 -0.00010 -0.00008 -0.00024 0.00004 -0.00005 0.00019 0.00010 -0.00016 -0.00007 0.00000 0.00009 0.00033 0.00004 0.00025 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00008 -0.00003 -0.00003 0.00006 0.00007 0.00003 0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00015 0.00019 0.00012 -0.00007 -0.00020 0.00005 0.00005 0.00000 0.00001 0.00010 0.00007 -0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00007 -0.00011 -0.00010 0.00001 -0.00001 0.00014 0.00005 -0.00002 0.00002 0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00006 0.00006 -0.00008 -0.00005 0.00005 0.00003 0.00003 -0.00007 0.00002 -0.00005 0.00003 0.00027 0.00032 0.00024 -0.00020 -0.00015 -0.00023 0.00057 0.00065 0.00051 0.00107 0.00115 0.00102 0.00042 -0.00009 -0.00046 0.00006 -0.00018 -0.00014 -0.00016 -0.00028 -0.00024 -0.00026 -0.00009 -0.00005 -0.00008 -0.00007 -0.00005 -0.00010 -0.00001 0.00001 -0.00003 -0.00013 -0.00011 -0.00016 0.00031 0.00029 0.00036 0.00029 0.00026 0.00033 0.00028 0.00026 0.00033 0.00100 0.00101 0.00091 0.00092 0.00107 0.00109 0.00014 0.00005 0.00013 0.00004 -0.00027 0.00026 -0.00026 0.00027 -0.00017 -0.00022 -0.00008 -0.00013 0.00034 -0.00020 0.00040 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00023 0.00023 0.00014 0.00012 0.00013 0.00003 0.00010 -0.00002 -0.00002 -0.00008 -0.00003 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00002 0.00009 -0.00007 -0.00004 0.00003 0.00003 0.00011 -0.00007 -0.00003 -0.00003 0.00001 0.00000 -0.00039 -0.00021 -0.00022 -0.00022 -0.00039 0.00009 0.00004 0.00006 0.00004 0.00019 0.00009 -0.00005 -0.00009 -0.00006 -0.00001 0.00013 0.00016 -0.00014 -0.00015 -0.00012 -0.00014 0.00039 -0.00016 -0.00003 -0.00008 0.00012 0.00008 0.00008 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00015 -0.00006 -0.00009 -0.00011 -0.00009 -0.00008 0.00004 -0.00001 0.00027 0.00004 0.00005 -0.00009 0.00009 -0.00004 -0.00005 0.00012 0.00015 0.00019 0.00094 0.00097 0.00101 0.00065 0.00074 0.00050 -0.00018 -0.00009 -0.00032 0.00040 -0.00003 -0.00070 0.00010 -0.00085 -0.00090 -0.00082 -0.00097 -0.00103 -0.00095 -0.00067 -0.00072 -0.00064 -0.00036 -0.00022 -0.00053 -0.00026 -0.00012 -0.00043 -0.00054 -0.00040 -0.00071 0.00017 0.00023 0.00002 0.00022 0.00028 0.00007 0.00010 0.00016 -0.00005 0.00180 0.00196 0.00165 0.00181 0.00198 0.00214 0.00020 -0.00005 0.00004 -0.00021 -0.00023 0.00021 -0.00008 0.00037 -0.00032 -0.00029 -0.00007 -0.00004 0.00068 -0.00016 0.00064 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.79155 2.78646 1.94468 2.58079 2.58155 2.91777 2.93792 2.09556 2.09483 2.91206 2.09270 2.10036 2.86885 2.09376 2.09365 2.09578 2.11993 2.68068 2.68379 2.66860 2.07285 2.07487 2.11373 2.08723 2.09043 2.67241 2.06899 2.07128 2.00141 1.94195 1.95525 2.04603 1.96378 1.91366 1.92067 1.90399 1.90279 1.85573 1.96935 1.92422 1.90626 1.89252 1.90833 1.85990 1.96408 1.89670 1.89867 1.91985 1.91761 1.86404 1.93806 1.88122 1.96993 1.90829 1.90720 1.85650 2.12589 2.11669 2.04009 2.08948 2.09219 2.10149 2.17225 2.01620 2.09473 1.99797 1.91533 1.91003 1.88736 1.87326 1.87577 2.07184 2.11471 2.09663 2.14665 2.02341 2.11311 -3.10052 -1.01073 1.03415 0.94100 3.03079 -1.20751 -0.98514 -3.11069 1.11815 1.24983 -0.87573 -2.93006 -0.00280 3.13453 -0.00402 -3.14108 3.13960 -1.02472 1.01333 -1.02136 1.09751 3.13556 1.01392 3.13279 -1.11235 3.11893 0.98827 -1.03505 0.99121 -1.13945 3.12041 -1.02845 3.12407 1.10075 3.13375 1.06018 -0.96525 0.99701 -1.07656 -3.10199 -1.02433 -3.09791 1.15986 -1.47031 1.63599 0.64720 -2.52968 2.69444 -0.48244 3.10416 -0.04390 -0.00362 3.13151 -3.10140 0.04464 0.00656 -3.13058 -0.00249 3.13577 -3.13758 0.00068 0.00664 -3.13972 -3.13165 0.00518</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000067 0.000016 0.003669 0.001036</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">-1.503324e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 10 21 9 12 4 5 13 14 6 15 16 7 17 18 19 20 8 9 11 22 23 24 25 26 12 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4771 1.4744 1.029 1.3656 1.366 1.544 1.5546 1.1089 1.1085 1.541 1.1074 1.1115 1.5181 1.108 1.1079 1.1091 1.1218 1.4185 1.4202 1.4122 1.0969 1.098 1.1185 1.1046 1.1062 1.4142 1.0949 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 10 9 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 5 5 8 7 7 11 2 2 7 1 1 1 24 24 25 8 8 12 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">10 21 21 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 8 9 9 11 22 22 7 23 23 24 25 26 25 26 26 12 27 27 11 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">114.6942 111.2775 112.0401 117.2414 112.5386 109.6392 110.0441 109.0873 109.0191 106.3146 112.8307 110.2529 109.2258 108.4367 109.3401 106.5566 112.5244 108.6808 108.7942 110.0059 109.879 106.779 111.0519 107.7878 112.8728 109.33 109.2698 106.3647 121.8045 121.2762 116.8899 119.7208 119.8729 120.4054 124.4521 115.5231 120.0244 114.4813 109.7451 109.441 108.1353 107.3305 107.458 118.7055 121.1613 120.1329 122.9888 115.9353 121.0755</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 10 10 21 21 21 6 6 6 21 21 21 12 12 9 9 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 5 5 9 9 5 5 8 8 7 7 22 22 8 8 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 6 6 6 10 10 10 10 10 10 9 9 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 19 20 4 19 20 24 25 26 24 25 26 7 23 11 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 8 9 8 9 8 9 11 22 11 22 2 23 2 23 12 27 12 27 2 28 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-177.6533 -57.9191 59.2419 53.8616 173.5958 -69.2432 -56.4815 -178.2718 64.0367 71.62 -50.1703 -167.8618 -0.183 179.5969 -0.1902 -179.976 179.9343 -58.6604 58.1065 -58.4638 62.9415 179.7084 58.1318 179.5371 -63.6961 178.7224 56.6368 -59.2734 56.8071 -65.2785 178.8113 -58.8953 179.0191 63.109 179.541 60.7305 -55.3055 57.112 -61.6985 -177.7346 -58.6956 -177.5061 66.4578 -84.3452 93.6234 36.9875 -145.0439 154.267 -27.7644 177.8438 -2.5125 -0.2096 179.4341 -177.6841 2.5454 0.3803 -179.3902 -0.124 179.6829 -179.7657 0.0411 0.3416 -179.8834 -179.4674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.723431"
                                 y3="-0.066267"
                                 z3="0.182286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.450267"
                                 y3="1.242773"
                                 z3="-0.312053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.892408"
                                 y3="0.007434"
                                 z3="0.009683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.293851"
                                 y3="-0.032462"
                                 z3="0.628209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.197043"
                                 y3="-0.116873"
                                 z3="1.087466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.377981"
                                 y3="0.084524"
                                 z3="-0.455799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.563958"
                                 y3="-0.078596"
                                 z3="0.47019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.224057"
                                 y3="-1.254201"
                                 z3="0.08488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.219164"
                                 y3="1.151917"
                                 z3="0.249205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.821132"
                                 y3="0.100108"
                                 z3="-0.810699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.493043"
                                 y3="-1.173258"
                                 z3="-0.493396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.074286"
                                 y3="0.0923"
                                 z3="-0.675822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.778794"
                                 y3="-0.809979"
                                 z3="-0.729662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.750413"
                                 y3="0.947977"
                                 z3="-0.55797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.440081"
                                 y3="-0.977404"
                                 z3="1.19136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.406286"
                                 y3="0.77865"
                                 z3="1.372543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.055214"
                                 y3="-1.056136"
                                 z3="1.661108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.086688"
                                 y3="0.696487"
                                 z3="1.834189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.261676"
                                 y3="-0.736649"
                                 z3="-1.198015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.261633"
                                 y3="1.03715"
                                 z3="-1.015701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.83302"
                                 y3="0.638176"
                                 z3="0.920596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.750655"
                                 y3="-2.223976"
                                 z3="0.234355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.748557"
                                 y3="2.101517"
                                 z3="0.527922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.836588"
                                 y3="1.06814"
                                 z3="-1.332629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.785405"
                                 y3="-0.031072"
                                 z3="-0.292377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.754419"
                                 y3="-0.697455"
                                 z3="-1.569223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.022954"
                                 y3="-2.072334"
                                 z3="-0.79778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.067033"
                                 y3="0.20521"
                                 z3="-1.124566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1772627 0.2703544 0.2657317</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">1.15949 0.83087 0.84590 0.77297 0.88508 1.16916 0.95205 0.09310 0.39003 0.18484 1.15976 0.83036 0.89145 0.72543 0.95993 1.12880 0.83680 0.02333 0.21507 0.22064 1.17430 0.81421 0.72609 0.61175 0.85804 0.92265 0.87826 0.05385 0.22475 0.12588 1.17428 0.81421 0.72474 0.61387 0.86249 0.92337 0.87898 0.06575 0.18559 0.12892 1.17423 0.81416 0.72037 0.69984 0.86773 0.93190 0.88828 0.06978 0.24846 0.14406 1.17437 0.81422 0.73201 0.62544 0.79979 0.93255 0.88334 0.02533 0.26960 0.13313 1.17439 0.81391 0.75922 0.37705 0.89227 0.92184 0.78029 -0.12003 -0.22684 0.13057 1.17438 0.81403 0.75699 0.52057 0.90082 0.94026 0.78260 0.08195 0.18540 0.20020 1.17439 0.81405 0.76101 0.54455 0.85707 0.95360 0.78504 0.18691 0.20923 0.22091 1.17428 0.81440 0.73398 0.67891 0.86172 0.93932 0.87982 0.15466 0.23114 0.17238 1.17438 0.81412 0.75766 0.49236 0.90048 0.93890 0.78645 0.04300 0.07275 0.21005 1.17441 0.81420 0.76714 0.49754 0.91846 0.88096 0.79048 0.16037 0.13242 0.20870 0.51381 0.27374 0.51415 0.26973 0.51071 0.26815 0.51523 0.29480 0.51200 0.27493 0.51155 0.27811 0.51411 0.27457 0.51593 0.29690 0.51115 0.24450 0.51856 0.23218 0.51782 0.23239 0.51727 0.28520 0.51403 0.26004 0.51414 0.25954 0.51760 0.25025 0.51693 0.24221</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8195 -1.0803 0.0213</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1161</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.7855 -73.7479 -74.0078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.7587 0.6486 3.4123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6051 1.4325 1.1726 -15.7587 0.6486 3.4123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.3175 -10.6005 5.4516 8.7972 -7.0837 -22.5200 7.6932 0.9475 3.4140 -1.3278</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4755.0524 -342.7522 -280.4077 -262.6800 -52.0576 -29.5166 7.4560 -22.1105 1.2427 -946.3359 -865.4428 -102.8120 61.5398 -0.2003 6.8099</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-4.766979"
                                 y3="0.015633"
                                 z3="0.157371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.579849"
                                 y3="1.237752"
                                 z3="-0.197962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.899196"
                                 y3="0.020175"
                                 z3="0.010599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.320744"
                                 y3="-0.02414"
                                 z3="0.611582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.209824"
                                 y3="-0.076321"
                                 z3="1.095786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.42555"
                                 y3="0.072687"
                                 z3="-0.458379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.607034"
                                 y3="-0.063895"
                                 z3="0.502142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.224569"
                                 y3="-1.246014"
                                 z3="0.019011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.339935"
                                 y3="1.145072"
                                 z3="0.366806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.886678"
                                 y3="0.04723"
                                 z3="-0.80136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.507853"
                                 y3="-1.176533"
                                 z3="-0.566327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.145662"
                                 y3="0.082379"
                                 z3="-0.65732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.77361"
                                 y3="-0.81222"
                                 z3="-0.711262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.759612"
                                 y3="0.956414"
                                 z3="-0.566332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.466765"
                                 y3="-0.962118"
                                 z3="1.181902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.437336"
                                 y3="0.809357"
                                 z3="1.337543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.054561"
                                 y3="-1.004684"
                                 z3="1.680311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.09293"
                                 y3="0.769485"
                                 z3="1.80181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.336522"
                                 y3="-0.784389"
                                 z3="-1.156608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.266485"
                                 y3="0.998171"
                                 z3="-1.072084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.869875"
                                 y3="0.725904"
                                 z3="0.894785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.706021"
                                 y3="-2.208556"
                                 z3="0.107258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.914886"
                                 y3="2.089068"
                                 z3="0.732475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.888214"
                                 y3="0.933891"
                                 z3="-1.483143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.846429"
                                 y3="0.032112"
                                 z3="-0.254839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.852575"
                                 y3="-0.857334"
                                 z3="-1.437233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.00846"
                                 y3="-2.07475"
                                 z3="-0.94224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.140788"
                                 y3="0.181324"
                                 z3="-1.105993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 8.443303 0.000000 3.870570 4.646270 0.000000 2.488364 6.088081 1.544003 0.000000 5.065338 3.841567 1.554627 2.577004 0.000000 1.477103 7.106392 2.570052 1.541036 3.956461 0.000000 6.383827 2.465041 2.555361 3.929504 1.518145 5.125248 0.000000 7.105818 2.837773 3.370640 4.743837 2.566482 5.821574 1.418511 0.000000 7.199148 1.365627 3.447353 4.811331 2.561364 5.922142 1.420233 2.419001 0.000000 1.474411 9.560155 5.053216 3.836325 6.386060 2.485042 7.607049 8.254564 8.381351 0.000000 8.391534 2.443287 4.602937 6.057064 3.853581 7.045870 2.448000 1.412184 2.761272 9.476816 0.000000 8.950048 1.366031 5.089261 6.590590 4.311542 7.573832 2.794706 2.431594 2.332124 10.033436 1.414193 0.000000 4.169755 4.839263 1.108935 2.182799 2.184975 2.807098 2.774853 3.116177 3.832413 5.185580 4.299379 5.000246 0.000000 4.179450 4.364146 1.108547 2.187716 2.183801 2.810668 2.789925 3.754818 3.242458 5.212356 4.770820 4.983366 1.774617 0.000000 2.701231 6.580653 2.189549 1.107425 2.820670 2.163473 4.226668 4.841646 5.311215 4.080187 6.228831 6.942472 2.544271 3.106680 0.000000 2.729477 6.224773 2.179326 1.111453 2.801843 2.178207 4.221065 5.262740 4.886446 4.129614 6.550858 6.916924 3.097595 2.541874 1.778543 0.000000 5.158260 4.580839 2.178974 2.783114 1.107987 4.224441 2.164103 2.743555 3.401424 6.524074 4.123365 4.835632 2.538215 3.091309 2.570468 3.101255 0.000000 5.185672 4.046846 2.180416 2.805763 1.107935 4.239539 2.162445 3.432855 2.692458 6.561544 4.588764 4.789997 3.093253 2.523860 3.151948 2.572815 1.778738 0.000000 2.100663 7.269404 2.819620 2.176300 4.260424 1.109067 5.263964 5.702711 6.185934 2.705751 6.880965 7.548752 2.601466 3.165325 2.501339 3.093437 4.426746 4.788309 0.000000 2.174493 6.906068 2.780780 2.185012 4.235436 1.121809 5.230427 6.031462 5.789986 2.800534 7.132796 7.480016 3.101956 2.557722 3.092368 2.555277 4.755676 4.426876 1.785936 0.000000 1.029005 8.535450 4.128696 2.672235 5.146582 2.084183 6.536689 7.415294 7.241259 2.090788 8.714381 9.170772 4.660965 4.368324 2.950727 2.473913 5.278452 5.045199 2.973276 2.552168 0.000000 6.844653 3.934645 3.429831 4.608780 2.786077 5.644205 2.182958 1.096890 3.422870 7.972656 2.182976 3.432902 2.961132 4.068182 4.485601 5.271509 2.578978 3.787123 5.390070 6.033222 7.243871 0.000000 7.019772 2.088672 3.566578 4.735063 2.779953 5.831311 2.187024 3.424575 1.097957 8.208907 3.858573 3.306765 4.210685 3.181627 5.358226 4.576637 3.732360 2.490843 6.277155 5.594024 6.922250 4.347885 0.000000 2.188983 9.559719 5.287385 4.246473 6.697571 2.802949 7.817651 8.533797 8.436192 1.118479 9.673702 10.103748 5.459292 5.209952 4.733247 4.458737 7.005861 6.825835 3.093580 2.654536 2.595152 8.371186 8.193397 0.000000 2.119977 10.495908 5.953166 4.608219 7.185169 3.427169 8.487832 9.164694 9.274396 1.104552 10.429238 10.999573 6.148199 6.164471 4.715313 4.751831 7.241783 7.275179 3.714742 3.796993 2.389508 8.848509 9.053536 1.800031 0.000000 2.117393 9.741448 5.234712 4.167216 6.616559 2.777327 7.748322 8.216568 8.624466 1.106225 9.406273 10.072541 5.130785 5.475986 4.281888 4.705433 6.680947 6.963259 2.532705 3.203762 2.985071 7.832218 8.586173 1.792167 1.782390 0.000000 9.087749 3.422036 5.420489 6.832144 4.751517 7.753072 3.449149 2.189309 3.855494 10.121088 1.094857 2.180186 4.951316 5.662488 6.904960 7.420496 4.863758 5.563350 7.460546 7.898388 9.489107 2.533886 4.952283 10.358023 11.078809 9.948223 0.000000 9.989364 2.092150 6.144440 7.659421 5.406350 8.591470 3.890198 3.436169 3.307979 11.032488 2.191230 1.096071 6.010245 5.975510 8.026006 7.987067 5.919443 5.855093 8.532288 8.446930 10.223162 4.356733 4.174434 11.061079 12.018323 11.047287 2.529594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1769656 0.2628015 0.2579558</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 4880 LenP2D= 16425.</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= 152 RedAO= T EigKep= 1.60D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28.</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">-499.235468647665</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.316436334216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080967686551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.446199804532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129763470317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.447713658822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001513854289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.452513586865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004799928044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.452927984523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414397658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.452957444021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029459498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.452959283819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001839798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098517657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139233838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098600628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098603822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098648698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098650680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098650717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098650733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.453098650731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-499.453098651</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">4.971149565038e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.445330523935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.060722514630e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.15841183e-01 -4.25027783e-01 8.36681326e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959441 0.003317862 -0.017412236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005778107 0.010406566 -0.002566424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002076420 0.000962036 0.001367993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002147578 -0.003729685 -0.005402996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554272 -0.000610379 0.006991117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007396728 -0.009430946 0.010908008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004033759 0.004269925 0.008847945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001918184 -0.005320674 -0.000261563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001729592 -0.000188159 -0.001260593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002273211 -0.011343614 0.009732744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007035345 -0.004213432 -0.004381742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004739030 0.002107132 -0.002138773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119025 -0.000987915 0.000592137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507399 0.000987246 0.000584678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673195 0.000334473 -0.002664794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046351 0.003329552 0.000237505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000453723 -0.000425125 -0.002687556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618735 0.001261874 -0.002538933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376379 0.001656280 0.002678787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290300 0.004789635 -0.001397525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785707 0.002099173 0.005785558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002511553 -0.003898390 0.001616494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813573 0.000474913 0.001130761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001308889 0.008663213 -0.004790556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002316603 0.000576323 -0.000043783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001128529 -0.000985905 -0.001151471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003480922 -0.003902939 -0.001725937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586028 -0.000199038 -0.000048844</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017412236</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004369312</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">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">-499.456302916108</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456416189442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113273334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456416566372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534717900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118151528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534369423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000348477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534912594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000543171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534920592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534931910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534932005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534932026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456534932033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-499.456534932</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.968309911600e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.433933760078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.005405866938e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 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">
                  <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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-13.996388 -13.976638 -9.933109 -9.931863 -9.924297 -9.921579 -9.916986 -9.916394 -9.908625 -9.906513 -9.900039 -9.893817 -0.860668 -0.814983 -0.749036 -0.716653 -0.694469 -0.648927 -0.600756 -0.569442 -0.564242 -0.537788 -0.524831 -0.465435 -0.444063 -0.432657 -0.415865 -0.408464 -0.396951 -0.384108 -0.370862 -0.363001 -0.356412 -0.350842 -0.338337 -0.328950 -0.323219 -0.307985 -0.298918 -0.293047 -0.285320 -0.254181 -0.230317 -0.197748 -0.162675 -0.059911 -0.046828 0.064920 0.075530 0.083628 0.090380 0.099721 0.108604 0.120405 0.126800 0.133952 0.137151 0.142297 0.152303 0.155244 0.158261 0.170217 0.174396 0.182338 0.187614 0.191797 0.197369 0.205458 0.219703 0.224486 0.232205 0.244540 0.253526 0.255576 0.267845 0.274825 0.279653 0.298488 0.301148 0.313981 0.317480 0.325759 0.338474 0.345888 0.358110 0.359871 0.366287 0.372626 0.379601 0.393082 0.400447 0.407462 0.415824 0.438243 0.448022 0.475669 0.477799 0.487685 0.511633 0.537313 0.556189 0.568184 0.578087 0.587369 0.631965 0.637836 0.645330 0.662018 0.698953 0.740089 0.760552 0.809021 0.840523 0.856433 0.886637 0.900262 0.912717 0.926025 0.962278 0.976488 0.993176 0.996633 1.010360 1.026514 1.063240 1.069189 1.072554 1.106419 1.137061 1.144742 1.180088 1.183442 1.196955 1.225079 1.251745 1.306154 1.359368 1.410320 1.489119 1.532585 22.345883 22.484156 22.521560 22.563016 22.583102 22.610079 22.644550 22.671522 22.672443 22.723383 31.502049 31.517883</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">22.046724 22.049773 15.955955 15.954636 15.955005 15.954966 15.955299 15.959319 15.958735 15.956921 15.958273 15.957626 1.826021 1.757554 1.552132 1.546752 1.568142 1.529685 1.517294 1.528373 1.542731 1.479868 1.237468 1.050490 1.214719 1.185237 1.206268 1.157585 1.288012 1.123435 1.251067 1.101146 1.179670 1.207497 1.163691 1.356833 1.217192 1.172058 1.219474 1.500316 1.045554 1.289230 1.241890 1.865551 1.629333 1.599722 1.467443 1.143032 1.561080 1.116384 1.069078 1.223750 1.140567 1.218504 1.173959 1.208886 1.228799 1.177381 1.292211 1.165287 1.227491 1.150930 1.075472 1.246250 1.278583 1.166519 1.245359 1.392459 1.312856 1.512051 1.354164 1.260475 1.255737 1.245940 1.245337 1.207197 1.398445 1.466747 1.439029 1.407044 1.520996 1.377968 1.547626 2.212462 1.825001 1.762950 1.656935 2.187029 1.849791 1.781553 1.578399 2.122214 2.343276 2.304456 2.075878 1.876665 2.117474 2.316141 2.300748 1.965771 2.265804 2.261895 1.890944 2.671236 2.300555 2.162025 2.561770 2.337998 1.769254 2.268956 2.291190 2.382789 2.898377 2.651670 2.971923 2.913026 2.941741 2.543118 3.058075 2.815502 2.931032 3.050159 2.657151 2.983343 2.769872 2.515257 2.568395 2.762854 2.561978 2.602938 2.718805 2.538525 2.649669 2.769636 2.774785 2.905924 2.897332 3.193742 3.518067 3.212093 57.407000 57.410896 57.404230 57.400615 57.401113 57.406009 57.397573 57.377537 57.383621 57.384932 80.073200 80.069724</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.968309911600D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1064.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T08:04:53.000+01:00</scalar>
               </property>
               <property>
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                                dictRef="g:totaloccup"
                                rows="152">1.15936 0.83105 0.83457 0.74299 0.89128 1.17428 0.97681 0.08505 0.39064 0.20812 1.15981 0.83031 0.89422 0.73908 0.96151 1.11319 0.83483 0.04434 0.21354 0.20818 1.17432 0.81423 0.72566 0.61742 0.84995 0.92304 0.87475 0.05391 0.21852 0.12829 1.17430 0.81421 0.72482 0.61597 0.85708 0.92250 0.87827 0.06244 0.18579 0.13113 1.17426 0.81417 0.72031 0.70380 0.85660 0.93356 0.88560 0.07063 0.24275 0.14657 1.17436 0.81425 0.73169 0.61934 0.80189 0.93352 0.88318 0.01971 0.26125 0.13136 1.17442 0.81395 0.75797 0.39605 0.88658 0.91117 0.77768 -0.11514 -0.21979 0.12800 1.17442 0.81405 0.75683 0.53442 0.89485 0.93160 0.77763 0.08534 0.17818 0.19534 1.17442 0.81406 0.76147 0.55163 0.85221 0.94641 0.78555 0.18173 0.21171 0.22626 1.17429 0.81443 0.73340 0.67914 0.85672 0.93719 0.87976 0.14571 0.23449 0.17102 1.17441 0.81415 0.75717 0.50243 0.89237 0.93012 0.78808 0.03458 0.07769 0.21697 1.17443 0.81421 0.76805 0.49939 0.91801 0.87435 0.78734 0.16245 0.13166 0.20572 0.51356 0.28006 0.51327 0.27517 0.51175 0.27019 0.51330 0.30339 0.51192 0.27815 0.51214 0.28159 0.51561 0.27670 0.51242 0.30808 0.50653 0.24364 0.51529 0.24135 0.51705 0.23656 0.51081 0.29963 0.51297 0.26550 0.51306 0.26154 0.51395 0.25772 0.51641 0.24345</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.294148 0.001004 -0.380108 -0.366509 -0.548226 -0.370557 0.489098 -0.342658 -0.505435 -0.626142 -0.187961 -0.335613 0.206383 0.211562 0.218054 0.183313 0.209937 0.206268 0.207692 0.179495 0.249831 0.243354 0.246396 0.189558 0.221531 0.225402 0.228331 0.240147</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">-7.77442438e-01 -4.94995307e-01 -3.55584991e-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">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9761 -1.2582 -0.0904</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.8912 -73.4777 -74.2800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.8246 -0.5525 3.6775</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6749 1.7386 0.9363 -14.8246 -0.5525 3.6775</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.0157 -11.8316 3.6975 5.8161 -12.8918 -24.7674 8.7567 1.1514 2.1485 -1.8535</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4886.1387 -341.4836 -286.5965 -262.0963 -87.5488 -30.0759 -2.0629 -33.8062 -11.6629 -968.7059 -893.9468 -100.7957 60.9053 -8.4564 4.0675</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-499.4565349</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.468E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.067E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.988692,1.2925762,0.6961158,-11.0217445,-0.4108072,2.7341593</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7774424 -0.4949953 -0.0355585</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-4.76697931"
                        y3="0.01563347"
                        z3="0.15737057">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009044 -0.000023859 0.000053563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000059955 0.000094749 0.000045474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016564 0.000005261 -0.000079360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021711 -0.000013202 0.000035687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004863 -0.000011859 0.000085371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000040502 -0.000014478 -0.000034386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015502 0.000026901 0.000041441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018178 -0.000018225 -0.000041460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000049257 -0.000071303 -0.000013989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000055584 -0.000043326 -0.000009137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001090 0.000012295 0.000019719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031618 -0.000076233 -0.000061424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002814 0.000002398 0.000007130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004201 0.000004737 0.000017496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002598 -0.000008810 -0.000023842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006573 0.000003585 0.000006619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004612 -0.000022838 -0.000041333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005534 0.000002033 -0.000030449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005389 0.000018674 -0.000003127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000454 0.000022941 0.000005478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008679 0.000026868 0.000031005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006737 -0.000010900 -0.000014743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000734 -0.000001923 0.000026595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007801 0.000043785 -0.000013275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000028171 0.000026799 0.000003925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012581 0.000023278 -0.000010290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008517 0.000002768 -0.000010333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004308 -0.000000116 0.000007646</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.57984861"
                        y3="1.23775229"
                        z3="-0.1979616"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.89919568"
                        y3="0.02017527"
                        z3="0.01059929"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32074396"
                        y3="-0.02413977"
                        z3="0.61158244"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.20982377"
                        y3="-0.0763206"
                        z3="1.0957864"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.42555049"
                        y3="0.07268734"
                        z3="-0.45837909"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.60703425"
                        y3="-0.06389468"
                        z3="0.50214245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2245694"
                        y3="-1.24601412"
                        z3="0.01901086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.33993513"
                        y3="1.14507238"
                        z3="0.36680615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.88667827"
                        y3="0.04723023"
                        z3="-0.80136037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5078527"
                        y3="-1.17653322"
                        z3="-0.56632686"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.14566235"
                        y3="0.08237947"
                        z3="-0.65732008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7736104"
                        y3="-0.81221997"
                        z3="-0.71126218"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.75961232"
                        y3="0.95641384"
                        z3="-0.56633213"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.46676502"
                        y3="-0.96211836"
                        z3="1.18190232"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.43733562"
                        y3="0.80935653"
                        z3="1.33754314"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05456085"
                        y3="-1.00468429"
                        z3="1.68031112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09293021"
                        y3="0.76948492"
                        z3="1.80180986"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.33652186"
                        y3="-0.78438882"
                        z3="-1.15660827"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.26648532"
                        y3="0.99817068"
                        z3="-1.07208382"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.86987497"
                        y3="0.72590351"
                        z3="0.89478497"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.70602129"
                        y3="-2.20855635"
                        z3="0.10725772"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.91488595"
                        y3="2.08906839"
                        z3="0.73247539"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.88821362"
                        y3="0.93389069"
                        z3="-1.48314276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.84642926"
                        y3="0.03211171"
                        z3="-0.25483929"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.85257529"
                        y3="-0.85733379"
                        z3="-1.43723314"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.00846033"
                        y3="-2.07474953"
                        z3="-0.94224045"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.14078754"
                        y3="0.18132379"
                        z3="-1.10599264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16N2)]</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="-4.76698"
                        y3="0.01563"
                        z3="0.15737"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.57985"
                        y3="1.23775"
                        z3="-0.19796"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8992"
                        y3="0.02018"
                        z3="0.0106"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32074"
                        y3="-0.02414"
                        z3="0.61158"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.20982"
                        y3="-0.07632"
                        z3="1.09579"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.42555"
                        y3="0.07269"
                        z3="-0.45838"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.60703"
                        y3="-0.0639"
                        z3="0.50214"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.22457"
                        y3="-1.24601"
                        z3="0.01901"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.33994"
                        y3="1.14507"
                        z3="0.36681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.88668"
                        y3="0.04723"
                        z3="-0.80136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.50785"
                        y3="-1.17653"
                        z3="-0.56633"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.14566"
                        y3="0.08238"
                        z3="-0.65732"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.77361"
                        y3="-0.81222"
                        z3="-0.71126"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.75961"
                        y3="0.95641"
                        z3="-0.56633"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.46677"
                        y3="-0.96212"
                        z3="1.1819"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.43734"
                        y3="0.80936"
                        z3="1.33754"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05456"
                        y3="-1.00468"
                        z3="1.68031"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09293"
                        y3="0.76949"
                        z3="1.80181"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.33652"
                        y3="-0.78439"
                        z3="-1.15661"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.26649"
                        y3="0.99817"
                        z3="-1.07208"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.86988"
                        y3="0.7259"
                        z3="0.89479"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.70602"
                        y3="-2.20856"
                        z3="0.10726"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.91489"
                        y3="2.08907"
                        z3="0.73248"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.88821"
                        y3="0.93389"
                        z3="-1.48314"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.84643"
                        y3="0.03211"
                        z3="-0.25484"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.85257"
                        y3="-0.85733"
                        z3="-1.43723"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.00846"
                        y3="-2.07475"
                        z3="-0.94224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.14079"
                        y3="0.18132"
                        z3="-1.10599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C10H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/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-20287.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=000253226-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000235 0.000064 0.044126 0.015023</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">-2.926169e-06</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">637.1056726345</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-4.766979"
                                 y3="0.015633"
                                 z3="0.157371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.579849"
                                 y3="1.237752"
                                 z3="-0.197962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.899196"
                                 y3="0.020175"
                                 z3="0.010599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.320744"
                                 y3="-0.02414"
                                 z3="0.611582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.209824"
                                 y3="-0.076321"
                                 z3="1.095786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.42555"
                                 y3="0.072687"
                                 z3="-0.458379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.607034"
                                 y3="-0.063895"
                                 z3="0.502142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.224569"
                                 y3="-1.246014"
                                 z3="0.019011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.339935"
                                 y3="1.145072"
                                 z3="0.366806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.886678"
                                 y3="0.04723"
                                 z3="-0.80136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.507853"
                                 y3="-1.176533"
                                 z3="-0.566327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.145662"
                                 y3="0.082379"
                                 z3="-0.65732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.77361"
                                 y3="-0.81222"
                                 z3="-0.711262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.759612"
                                 y3="0.956414"
                                 z3="-0.566332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.466765"
                                 y3="-0.962118"
                                 z3="1.181902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.437336"
                                 y3="0.809357"
                                 z3="1.337543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.054561"
                                 y3="-1.004684"
                                 z3="1.680311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.09293"
                                 y3="0.769485"
                                 z3="1.80181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.336522"
                                 y3="-0.784389"
                                 z3="-1.156608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.266485"
                                 y3="0.998171"
                                 z3="-1.072084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.869875"
                                 y3="0.725904"
                                 z3="0.894785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.706021"
                                 y3="-2.208556"
                                 z3="0.107258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.914886"
                                 y3="2.089068"
                                 z3="0.732475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.888214"
                                 y3="0.933891"
                                 z3="-1.483143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.846429"
                                 y3="0.032112"
                                 z3="-0.254839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.852575"
                                 y3="-0.857334"
                                 z3="-1.437233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.00846"
                                 y3="-2.07475"
                                 z3="-0.94224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.140788"
                                 y3="0.181324"
                                 z3="-1.105993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 8.443304 0.000000 3.870569 4.646271 0.000000 2.488364 6.088081 1.544002 0.000000 5.065338 3.841567 1.554628 2.577004 0.000000 1.477104 7.106392 2.570051 1.541035 3.956460 0.000000 6.383826 2.465041 2.555361 3.929503 1.518145 5.125247 0.000000 7.105817 2.837773 3.370640 4.743837 2.566481 5.821574 1.418510 0.000000 7.199147 1.365628 3.447354 4.811330 2.561364 5.922141 1.420233 2.419000 0.000000 1.474412 9.560155 5.053215 3.836324 6.386060 2.485042 7.607048 8.254563 8.381350 0.000000 8.391534 2.443286 4.602938 6.057064 3.853580 7.045870 2.448000 1.412185 2.761271 9.476816 0.000000 8.950047 1.366031 5.089261 6.590589 4.311541 7.573831 2.794706 2.431594 2.332124 10.033436 1.414192 0.000000 4.169755 4.839263 1.108935 2.182799 2.184974 2.807097 2.774852 3.116176 3.832412 5.185580 4.299379 5.000245 0.000000 4.179450 4.364146 1.108547 2.187716 2.183800 2.810668 2.789925 3.754817 3.242457 5.212356 4.770820 4.983365 1.774617 0.000000 2.701230 6.580653 2.189549 1.107425 2.820670 2.163472 4.226667 4.841645 5.311214 4.080186 6.228831 6.942471 2.544271 3.106680 0.000000 2.729476 6.224774 2.179326 1.111454 2.801844 2.178207 4.221065 5.262740 4.886446 4.129613 6.550859 6.916924 3.097596 2.541874 1.778543 0.000000 5.158259 4.580839 2.178974 2.783114 1.107986 4.224440 2.164102 2.743555 3.401423 6.524073 4.123365 4.835632 2.538214 3.091308 2.570468 3.101255 0.000000 5.185671 4.046846 2.180417 2.805763 1.107936 4.239538 2.162445 3.432855 2.692459 6.561544 4.588764 4.789997 3.093253 2.523860 3.151948 2.572816 1.778738 0.000000 2.100663 7.269405 2.819619 2.176299 4.260424 1.109067 5.263963 5.702711 6.185934 2.705751 6.880965 7.548752 2.601466 3.165326 2.501338 3.093437 4.426746 4.788309 0.000000 2.174494 6.906068 2.780780 2.185012 4.235436 1.121809 5.230426 6.031462 5.789985 2.800534 7.132796 7.480015 3.101956 2.557722 3.092368 2.555277 4.755676 4.426876 1.785937 0.000000 1.029005 8.535451 4.128696 2.672235 5.146582 2.084183 6.536689 7.415293 7.241258 2.090788 8.714381 9.170772 4.660965 4.368325 2.950727 2.473913 5.278452 5.045198 2.973276 2.552168 0.000000 6.844652 3.934645 3.429831 4.608780 2.786076 5.644204 2.182957 1.096890 3.422869 7.972655 2.182977 3.432901 2.961131 4.068182 4.485600 5.271509 2.578977 3.787123 5.390069 6.033221 7.243871 0.000000 7.019772 2.088673 3.566578 4.735063 2.779953 5.831311 2.187024 3.424574 1.097957 8.208907 3.858572 3.306765 4.210684 3.181626 5.358226 4.576637 3.732359 2.490843 6.277155 5.594023 6.922250 4.347884 0.000000 2.188984 9.559720 5.287385 4.246474 6.697572 2.802950 7.817652 8.533798 8.436193 1.118480 9.673702 10.103748 5.459293 5.209953 4.733247 4.458737 7.005861 6.825835 3.093581 2.654537 2.595152 8.371186 8.193398 0.000000 2.119977 10.495908 5.953166 4.608218 7.185169 3.427169 8.487831 9.164693 9.274395 1.104552 10.429238 10.999572 6.148199 6.164471 4.715313 4.751830 7.241783 7.275179 3.714742 3.796993 2.389508 8.848509 9.053535 1.800031 0.000000 2.117393 9.741448 5.234711 4.167216 6.616559 2.777327 7.748322 8.216567 8.624466 1.106225 9.406273 10.072540 5.130785 5.475986 4.281887 4.705433 6.680947 6.963259 2.532705 3.203762 2.985071 7.832217 8.586173 1.792168 1.782390 0.000000 9.087749 3.422035 5.420489 6.832144 4.751516 7.753071 3.449148 2.189309 3.855494 10.121087 1.094857 2.180186 4.951316 5.662488 6.904960 7.420497 4.863757 5.563350 7.460546 7.898388 9.489107 2.533885 4.952283 10.358024 11.078809 9.948223 0.000000 9.989364 2.092150 6.144441 7.659422 5.406350 8.591470 3.890199 3.436170 3.307979 11.032488 2.191231 1.096072 6.010245 5.975510 8.026007 7.987068 5.919443 5.855094 8.532289 8.446930 10.223163 4.356734 4.174434 11.061080 12.018323 11.047287 2.529595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16N2</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="4.510663"
                                 y3="-0.046389"
                                 z3="0.210394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.821381"
                                 y3="-1.122661"
                                 z3="-0.631062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.64494"
                                 y3="-0.019193"
                                 z3="0.018682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.059234"
                                 y3="-0.165394"
                                 z3="0.620628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.476957"
                                 y3="-0.282683"
                                 z3="1.062131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.17675"
                                 y3="0.092851"
                                 z3="-0.408575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.867259"
                                 y3="-0.108569"
                                 z3="0.477745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.488963"
                                 y3="1.163675"
                                 z3="0.393771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.588691"
                                 y3="-1.212144"
                                 z3="-0.050194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.641287"
                                 y3="0.237754"
                                 z3="-0.692292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.764977"
                                 y3="1.281575"
                                 z3="-0.199654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.391417"
                                 y3="0.116807"
                                 z3="-0.700481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.520678"
                                 y3="1.001123"
                                 z3="-0.397552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.519502"
                                 y3="-0.719669"
                                 z3="-0.831304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.191169"
                                 y3="0.538888"
                                 z3="1.465003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.174466"
                                 y3="-1.188114"
                                 z3="1.040267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.335863"
                                 y3="0.407951"
                                 z3="1.91697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.361099"
                                 y3="-1.310617"
                                 z3="1.458934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.088575"
                                 y3="1.129049"
                                 z3="-0.793994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.032158"
                                 y3="-0.585656"
                                 z3="-1.290152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.611064"
                                 y3="-0.956232"
                                 z3="0.680455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.97932"
                                 y3="2.048335"
                                 z3="0.794779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.160081"
                                 y3="-2.221888"
                                 z3="-0.003102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.657728"
                                 y3="-0.381375"
                                 z3="-1.623639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.594679"
                                 y3="0.079601"
                                 z3="-0.157441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.606943"
                                 y3="1.298997"
                                 z3="-1.002643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.268649"
                                 y3="2.250988"
                                 z3="-0.272217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.380596"
                                 y3="0.163892"
                                 z3="-1.170248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1769667 0.2628015 0.2579558</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= 5460 NPrTT= 27328 LenC2= 4880 LenP2D= 16425.</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= 152 RedAO= T EigKep= 1.60D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28.</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">-499.247037472758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.324990363874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077952891116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.450101395894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125111032020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.452037702925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001936307031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456064885009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004027182083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456444684055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379799046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456474062473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029378418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456476055580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001993108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456522943818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046888238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456523139566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456523109921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456523162760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456523164756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456523164810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456523164828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.456523164829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-499.456523165</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">4.968311588244e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.433934145807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.005407911831e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491716.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89998 IEndB=       89998 NGot=   939524096 MDV=   871823093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823093 LenY=   871799548</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523660 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=69409955.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.90D+02 6.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 5.49D+01 1.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.46D-01 5.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 3.91D-05 6.45D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 6.11D-09 8.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 6.01D-13 6.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.52D-16 1.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 379 with 87 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 118.60 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">158.846 -5.329 110.683 14.840 1.559 86.283</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">228.760 -9.030 222.554 41.868 9.619 145.843</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">PT960.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T08:09:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-13.99639 -13.97663 -9.93311 -9.93186 -9.92429 -9.92157 -9.91698 -9.91639 -9.90863 -9.90651 -9.90004 -9.89381 -0.86066 -0.81498 -0.74903 -0.71665 -0.69447 -0.64893 -0.60076 -0.56944 -0.56424 -0.53779 -0.52483 -0.46543 -0.44406 -0.43266 -0.41586 -0.40846 -0.39695 -0.38411 -0.37086 -0.36300 -0.35641 -0.35084 -0.33833 -0.32895 -0.32322 -0.30798 -0.29892 -0.29305 -0.28532 -0.25418 -0.23032 -0.19774 -0.16267</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05991 -0.04683 0.06492 0.07553 0.08363 0.09039 0.09973 0.10861 0.12040 0.12681 0.13395 0.13716 0.14230 0.15231 0.15525 0.15826 0.17022 0.17439 0.18234 0.18762 0.19180 0.19737 0.20546 0.21971 0.22449 0.23221 0.24454 0.25353 0.25557 0.26784 0.27484 0.27969 0.29849 0.30115 0.31399 0.31748 0.32577 0.33847 0.34589 0.35812 0.35989 0.36631 0.37264 0.37964 0.39309 0.40045 0.40748 0.41579 0.43825 0.44803 0.47568 0.47780 0.48770 0.51164 0.53732 0.55619 0.56819 0.57809 0.58738 0.63194 0.63784 0.64533 0.66201 0.69901 0.74008 0.76057 0.80902 0.84052 0.85643 0.88664 0.90026 0.91272 0.92602 0.96228 0.97649 0.99317 0.99663 1.01036 1.02652 1.06324 1.06919 1.07256 1.10645 1.13706 1.14474 1.18009 1.18345 1.19696 1.22509 1.25175 1.30616 1.35936 1.41033 1.48911 1.53259 22.34589 22.48416 22.52156 22.56302 22.58311 22.61008 22.64456 22.67152 22.67244 22.72339 31.50205 31.51788</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.294134 0.000987 -0.380145 -0.366477 -0.548155 -0.370520 0.489178 -0.342690 -0.505428 -0.626149 -0.187993 -0.335648 0.206389 0.211561 0.218044 0.183304 0.209918 0.206239 0.207674 0.179473 0.249827 0.243347 0.246400 0.189556 0.221538 0.225395 0.228352 0.240157</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.044307 0.000987 0.037805 0.034871 -0.131998 0.016627 0.489178 -0.099342 -0.259027 0.010339 0.040358 -0.095491</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">7.73715800e-01 4.83168831e-01 1.36384623e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58846318e+02 -5.32929405e+00 1.10683106e+02 1.48397006e+01 1.55855434e+00 8.62829654e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.7747 -3.9274 -0.0008 -0.0007 -0.0002 8.8142 20.9237 43.2173 51.7094</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">20.9092 43.0174 51.7015 66.0975 118.6594 131.1723 134.4373 222.4872 226.3532 259.2365 325.4184 376.1333 400.3085 437.9087 510.8014 595.2938 626.8387 659.2478 724.8330 740.2917 790.1765 797.4104 826.3808 908.1382 923.8913 937.0098 951.3263 986.4035 1004.0955 1018.2882 1030.4144 1035.8687 1060.3948 1072.0322 1093.5625 1121.9168 1128.3306 1163.6819 1191.8583 1197.4447 1231.1273 1240.4241 1253.4476 1280.0239 1284.7387 1309.0788 1311.4327 1339.5175 1342.2170 1371.9761 1414.6306 1436.0171 1449.0886 1457.7807 1465.6213 1466.9059 1469.4984 1482.9754 1489.8664 1498.4139 1557.4428 1586.4159 2835.9629 2870.3905 2956.6036 2969.2436 2980.0140 2989.8502 3009.7784 3011.2785 3030.7069 3051.8248 3073.5349 3110.1313 3122.3976 3131.7706 3162.1685 3444.1122</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.8328 1.8864 3.9166 2.6336 2.0665 3.6083 2.0218 3.4628 1.4045 2.6148 2.4067 3.0592 3.3499 3.3171 3.7416 5.6605 6.0593 1.3190 1.8631 1.0817 1.1829 2.7691 2.4070 1.3164 1.3561 1.5750 2.0424 1.3962 3.5273 4.1272 2.9702 2.5640 1.7333 2.2058 1.3125 1.5806 1.4998 3.3574 1.4945 1.5598 1.7913 1.3400 1.4358 1.1334 1.1142 1.3899 6.3429 1.2361 1.4263 1.4880 2.0646 1.1493 1.1948 2.1830 1.0761 1.0772 1.0892 1.0909 1.0698 1.0719 5.4910 5.9569 1.0713 1.0566 1.0642 1.0597 1.0608 1.0824 1.0982 1.0749 1.1015 1.1041 1.0993 1.0909 1.0886 1.0914 1.0998 1.0744</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0010 0.0021 0.0062 0.0068 0.0171 0.0366 0.0215 0.1010 0.0424 0.1035 0.1502 0.2550 0.3163 0.3748 0.5752 1.1819 1.4028 0.3377 0.5767 0.3493 0.4352 1.0374 0.9685 0.6396 0.6820 0.8147 1.0891 0.8004 2.0953 2.5214 1.8581 1.6210 1.1483 1.4936 0.9248 1.1722 1.1250 2.6787 1.2508 1.3177 1.5997 1.2148 1.3291 1.0941 1.0836 1.4033 6.4273 1.3067 1.5140 1.6502 2.4342 1.3963 1.4782 2.7332 1.3619 1.3656 1.3858 1.4136 1.3991 1.4179 7.8474 8.8330 5.0767 5.1289 5.4809 5.5048 5.5502 5.7008 5.8611 5.7428 5.9609 6.0587 6.1187 6.2169 6.2531 6.3066 6.4793 7.5088</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">2.3348 2.9706 0.0416 1.0654 0.8281 0.7566 1.5017 0.2730 1.4755 3.9661 0.5358 7.1664 1.5468 3.2174 2.4365 2.3655 4.0111 121.2158 38.4946 7.3228 0.2081 14.6697 16.6673 1.0053 1.1586 0.9577 3.7460 0.0608 8.1236 1.5976 0.7828 1.3012 4.6586 0.7269 13.0948 9.9881 17.9965 28.2451 3.4093 1.2603 1.1592 2.1264 11.4918 1.6104 0.1262 1.1878 0.5237 1.6612 0.7933 10.1191 19.2039 2.0438 20.5515 23.6510 7.9302 0.9890 2.3641 12.3795 14.5471 8.7229 5.1193 1.5829 93.0812 169.6021 15.0498 4.8591 57.1450 54.5080 1.2322 51.1993 4.6197 90.5811 41.4709 28.2045 5.7853 21.4016 28.3566 1.5840</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">7 7 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</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 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</array>
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                     </list>
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                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-499.214130</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-499.201229</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-499.200284</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-499.255858</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">116.963</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.195</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.679</scalar>
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                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">158.422</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.089</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.882</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.807</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.908</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.667</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.521</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.388</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.230125</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.441528</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000253226</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9666 1.2281 0.3467</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.6608 -71.4322 -76.5542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.5125 -4.3496 -2.8685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.1118 4.1169 -1.0051 -14.5125 -4.3496 -2.8685</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.1118 7.7210 2.0363 13.2374 27.5528 -17.1512 9.2999 0.4750 5.5123 0.2754</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4905.3974 -337.9651 -276.1861 -300.3222 -14.3609 -44.6334 -7.5625 -0.6761 0.8323 -927.6162 -939.6251 -107.8514 -74.4229 -14.9044 -10.9681</array>
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                        <array dataType="xsd:double" id="a1.32" size="3">0.000080024 0.000003360 0.000229554</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000040650 -0.000064194 -0.000209364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000125144 0.000056341 0.000023755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000067482 0.000001568 -0.000030616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000084970 -0.000092716 -0.000027669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000008049 -0.000088858 -0.000009511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008516 0.000026384 0.000023206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000009328 -0.000077331 -0.000052858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000034442 0.000010457 0.000041371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000016819 -0.000012401 -0.000000148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000012742 0.000008174 -0.000021929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000005688 0.000004715 -0.000021959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000003648 0.000005035 -0.000038217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000053741 -0.000013684 -0.000104385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000031635 0.000057397 0.000057711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000010844 0.000002205 0.000012303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000000969 0.000032876 0.000028977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000008003 -0.000042504 -0.000014435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000002662 0.000004595 0.000030452</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000059554 0.000071426 -0.000016872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000021573 0.000031239 0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000026770 0.000017410 -0.000001735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000014175 -0.000001855 -0.000010331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000000977 -0.000001498 0.000008444</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.579849"
                        y3="1.237752"
                        z3="-0.197962"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.899196"
                        y3="0.020175"
                        z3="0.010599"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.320744"
                        y3="-0.02414"
                        z3="0.611582"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.209824"
                        y3="-0.076321"
                        z3="1.095786"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.42555"
                        y3="0.072687"
                        z3="-0.458379"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.607034"
                        y3="-0.063895"
                        z3="0.502142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.224569"
                        y3="-1.246014"
                        z3="0.019011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.339935"
                        y3="1.145072"
                        z3="0.366806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.886678"
                        y3="0.04723"
                        z3="-0.80136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.507853"
                        y3="-1.176533"
                        z3="-0.566327"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.145662"
                        y3="0.082379"
                        z3="-0.65732"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.77361"
                        y3="-0.81222"
                        z3="-0.711262"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.759612"
                        y3="0.956414"
                        z3="-0.566332"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.466765"
                        y3="-0.962118"
                        z3="1.181902"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.437336"
                        y3="0.809357"
                        z3="1.337543"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.054561"
                        y3="-1.004684"
                        z3="1.680311"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09293"
                        y3="0.769485"
                        z3="1.80181"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.336522"
                        y3="-0.784389"
                        z3="-1.156608"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.266485"
                        y3="0.998171"
                        z3="-1.072084"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.869875"
                        y3="0.725904"
                        z3="0.894785"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.706021"
                        y3="-2.208556"
                        z3="0.107258"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.914886"
                        y3="2.089068"
                        z3="0.732475"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.888214"
                        y3="0.933891"
                        z3="-1.483143"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.846429"
                        y3="0.032112"
                        z3="-0.254839"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.852575"
                        y3="-0.857334"
                        z3="-1.437233"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.00846"
                        y3="-2.07475"
                        z3="-0.94224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.140788"
                        y3="0.181324"
                        z3="-1.105993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,3,4,11,5,8,6,12,9,7,1,2/CRV:4.3,6.3,8.3,9.3,10.3,12.2/rA:28NN2CCCCC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s2s7;s1;s8;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
