<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122074</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N" id="a1" x3="1.2193" y3="1.0515" z3="0.0000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.3757"
                        y3="0.1115"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1007"
                        y3="0.6604"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1156"
                        y3="-0.7361"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2402"
                        y3="-1.1681"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0372"
                        y3="-0.0465"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2707"
                        y3="1.4281"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3578"
                        y3="-1.4011"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4911"
                        y3="0.7467"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5364"
                        y3="-0.6462"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.5383"
                        y3="2.0103"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.5920"
                        y3="-2.1913"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2365"
                        y3="2.5124"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.4076"
                        y3="-2.4862"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.4187"
                        y3="1.3133"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.4974"
                        y3="-1.1536"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.0097"
                        y3="-0.6815"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.8170"
                        y3="1.0260"
                        z3="-0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22144.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=000122074.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000122074</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 6 11 6 17 18 4 7 5 8 6 12 9 13 10 14 10 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.3767 1.3691 1.0105 1.3478 1.0153 1.0154 1.3966 1.3994 1.423 1.409 1.3759 1.082 1.3977 1.0848 1.3996 1.0862 1.3936 1.087 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">3 3 6 6 6 17 1 1 4 3 3 5 4 4 6 1 1 2 3 3 9 4 4 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 11 11 17 18 18 4 7 7 5 8 8 6 12 12 2 5 5 9 13 13 10 14 14 10 15 15 9 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">110.1785 124.9066 124.9149 121.91 122.4922 115.5978 107.1152 130.225 122.6597 107.0622 118.7732 134.1646 107.7238 126.6477 125.6285 119.9502 107.9203 132.1295 117.5525 121.4645 120.983 119.1983 120.7897 120.0121 121.0392 119.406 119.5549 120.7771 119.5265 119.6964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 6 11 11 3 3 11 11 17 17 18 18 1 1 7 7 1 1 4 4 3 3 8 8 3 3 5 5 4 4 12 12 3 3 13 13 4 4 14 14 7 7 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 3 3 3 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">4 7 4 7 2 5 2 5 1 5 1 5 5 8 5 8 9 13 9 13 6 12 6 12 10 14 10 14 1 2 1 2 10 15 10 15 9 16 9 16 8 16 8 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-0.0045 -179.9991 179.9931 -0.0016 179.9844 -0.0015 -0.0131 -179.999 -179.9958 -0.0139 0.0136 179.9955 0.0084 -179.9861 -179.9964 0.0091 -179.9921 -0.006 0.014 -179.9999 -0.0094 -179.9965 179.9839 -0.0032 -0.0276 -179.9994 179.9797 0.0079 0.0067 -179.9768 179.994 0.0104 -0.0186 179.9897 179.9952 0.0035 0.0234 -179.9801 179.9954 -0.008 0.0002 -179.9964 179.9919 -0.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2926 NPrTT= 15112 LenC2= 2823 LenP2D= 10451.</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= 116 RedAO= T EigKep= 6.45D-04 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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 4 out of a maximum of 103</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="48">0.01938 0.02005 0.02030 0.02043 0.02055 0.02082 0.02101 0.02108 0.02127 0.02135 0.02150 0.02183 0.02312 0.02382 0.02382 0.11919 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16147 0.21990 0.22625 0.23430 0.24028 0.24351 0.24894 0.35172 0.35234 0.35263 0.35438 0.35767 0.38862 0.39413 0.41458 0.43004 0.44935 0.45103 0.45230 0.45898 0.45989 0.46397 0.46824 0.49452 0.51412 0.53875</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53022187D-07.</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">0.00015436 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">2.66412 2.65601 1.92238 2.62940 1.91606 1.91706 2.72402 2.65864 2.73702 2.68308 2.64748 2.05695 2.67409 2.07193 2.66823 2.07093 2.68956 2.07059 2.07154 1.90670 2.18274 2.19374 2.08144 2.13512 2.06663 1.86569 2.27252 2.14497 1.87669 2.06624 2.34025 1.86983 2.21682 2.19653 2.10449 1.90587 2.27283 2.05048 2.12462 2.10809 2.07917 2.10263 2.10138 2.10789 2.08666 2.08864 2.11761 2.08674 2.07884 -0.00001 3.14159 -3.14159 0.00001 3.14157 0.00001 -0.00003 3.14158 3.14155 -0.00008 0.00017 -3.14145 0.00001 -3.14158 -3.14159 0.00000 -3.14157 -0.00001 0.00003 3.14159 -0.00001 3.14159 3.14159 -0.00001 -0.00003 -3.14159 3.14156 0.00001 0.00000 -3.14156 -3.14159 0.00003 -0.00003 3.14157 -3.14159 0.00001 0.00003 -3.14156 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">0.00002 -0.00020 0.00000 0.00005 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00005 0.00010 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00008 0.00001 -0.00009 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">0.00003 -0.00024 -0.00005 0.00012 -0.00009 -0.00018 -0.00001 0.00003 -0.00007 0.00007 0.00003 0.00001 0.00002 -0.00006 0.00003 -0.00001 0.00005 -0.00009 -0.00012 -0.00001 -0.00005 0.00006 -0.00014 -0.00016 0.00030 0.00004 -0.00012 0.00008 -0.00008 0.00001 0.00007 0.00003 -0.00008 0.00004 0.00016 0.00002 -0.00018 -0.00009 0.00011 -0.00001 -0.00008 0.00008 -0.00001 0.00004 -0.00010 0.00007 0.00004 -0.00010 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">0.00004 -0.00025 0.00004 0.00005 0.00007 0.00024 -0.00007 0.00008 0.00004 0.00006 0.00017 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00008 0.00010 0.00011 0.00013 -0.00031 0.00018 -0.00003 -0.00005 0.00008 -0.00012 -0.00004 0.00016 0.00011 -0.00019 0.00007 -0.00013 0.00005 0.00008 0.00024 0.00001 -0.00025 -0.00005 0.00006 -0.00001 0.00008 0.00002 -0.00009 -0.00004 0.00002 0.00002 0.00004 -0.00007 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00002 -0.00007 0.00001 0.00001 0.00000 0.00002 0.00000 0.00008 -0.00001 0.00008 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00007 0.00006 -0.00001 -0.00002 -0.00008 -0.00007 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">0.00007 -0.00049 -0.00001 0.00017 -0.00003 0.00005 -0.00008 0.00010 -0.00002 0.00013 0.00020 0.00001 0.00002 -0.00006 0.00005 -0.00004 -0.00003 0.00001 -0.00001 0.00012 -0.00036 0.00024 -0.00017 -0.00021 0.00038 -0.00008 -0.00016 0.00024 0.00003 -0.00017 0.00015 -0.00010 -0.00003 0.00012 0.00040 0.00003 -0.00043 -0.00015 0.00017 -0.00003 0.00000 0.00010 -0.00010 0.00000 -0.00009 0.00009 0.00008 -0.00017 0.00009 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00006 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">2.66419 2.65551 1.92238 2.62957 1.91604 1.91711 2.72394 2.65874 2.73700 2.68320 2.64768 2.05696 2.67411 2.07186 2.66828 2.07088 2.68952 2.07061 2.07154 1.90682 2.18238 2.19398 2.08127 2.13491 2.06700 1.86561 2.27236 2.14522 1.87672 2.06607 2.34040 1.86974 2.21680 2.19665 2.10489 1.90590 2.27240 2.05033 2.12479 2.10806 2.07918 2.10273 2.10128 2.10788 2.08657 2.08873 2.11769 2.08656 2.07893 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00002 -3.14159 3.14156 -0.00006 0.00018 -3.14144 0.00000 3.14159 3.14159 0.00000 3.14157 0.00000 -0.00002 -3.14159 0.00001 3.14159 -3.14159 0.00000 0.00002 3.14159 -3.14157 -0.00001 -0.00001 -3.14158 -3.14159 0.00002 0.00002 -3.14157 3.14159 -0.00001 -0.00002 3.14157 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000</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">0.000198 0.000031 0.000781 0.000154</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">-1.321309e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 6 11 6 17 18 4 7 5 8 6 12 9 13 10 14 10 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4098 1.4055 1.0173 1.3914 1.0139 1.0145 1.4415 1.4069 1.4484 1.4198 1.401 1.0885 1.4151 1.0964 1.412 1.0959 1.4233 1.0957 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">3 3 6 6 6 17 1 1 4 3 3 5 4 4 6 1 1 2 3 3 9 4 4 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 11 11 17 18 18 4 7 7 5 8 8 6 12 12 2 5 5 9 13 13 10 14 14 10 15 15 9 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">109.2459 125.0619 125.6922 119.2577 122.3334 118.4089 106.896 130.206 122.898 107.5263 118.387 134.0866 107.1335 127.0147 125.8518 120.5781 109.1983 130.2236 117.4838 121.7318 120.7844 119.1279 120.4718 120.4002 120.7731 119.5567 119.6703 121.3302 119.5612 119.1086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 6 11 11 3 3 11 11 17 17 18 18 1 1 7 7 1 1 4 4 3 3 8 8 3 3 5 5 4 4 12 12 3 3 13 13 4 4 14 14 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">3 3 3 3 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">4 7 4 7 2 5 2 5 1 5 1 5 5 8 5 8 9 13 9 13 6 12 6 12 10 14 10 14 1 2 1 2 10 15 10 15 9 16 9 16 8 16 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-0.0006 179.9999 -179.9997 0.0008 179.9989 0.0004 -0.002 -180.0005 179.9974 -0.0044 0.01 -179.9918 0.0006 180.0005 180.0001 0.0001 180.0012 -0.0007 0.0017 -180.0002 -0.0003 179.9996 -180.0003 -0.0003 -0.0019 180.0004 -180.002 0.0003 0.0 -179.9984 -180.0 0.0017 -0.0017 -180.0015 180.0002 0.0004 0.0019 180.0016 -180.0004 -0.0007 -0.0001 180.0002 -180.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.2193" y3="1.0515" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.3757"
                                 y3="0.1115"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.1007"
                                 y3="0.6604"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1156"
                                 y3="-0.7361"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2402"
                                 y3="-1.1681"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.0372"
                                 y3="-0.0465"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2707"
                                 y3="1.4281"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3578"
                                 y3="-1.4011"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4911"
                                 y3="0.7467"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5364"
                                 y3="-0.6462"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.5383"
                                 y3="2.0103"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.5920"
                                 y3="-2.1913"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.2365"
                                 y3="2.5124"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.4076"
                                 y3="-2.4862"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.4187"
                                 y3="1.3133"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.4974"
                                 y3="-1.1536"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.0097"
                                 y3="-0.6815"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.8170"
                                 y3="1.0260"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9012775 1.0012404 0.7967572</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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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="116">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="116">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="116">1.15902 0.83119 0.82510 0.69875 0.98656 0.98797 1.19314 0.14256 0.15327 0.47535 1.15894 0.83148 0.80996 0.71480 0.96006 0.98269 1.24781 0.18019 0.19816 0.56467 1.17424 0.81395 0.76121 0.27158 0.84507 0.94163 0.84851 -0.03515 -0.04304 0.20407 1.17427 0.81395 0.75896 0.36150 0.93541 0.91186 0.80698 -0.13231 -0.19673 0.21128 1.17412 0.81425 0.72717 0.51654 0.88374 0.91535 0.90871 0.09477 0.21895 0.30753 1.17430 0.81423 0.77271 0.14945 0.84798 0.89708 0.84991 -0.02748 0.04160 0.18568 1.17430 0.81417 0.74616 0.49869 0.91417 0.93231 0.80365 0.03328 0.18149 0.26666 1.17433 0.81410 0.74822 0.53294 0.91241 0.93878 0.78181 0.05856 0.20696 0.25895 1.17435 0.81419 0.75197 0.50294 0.92504 0.92280 0.78625 0.08144 0.00847 0.26072 1.17436 0.81417 0.75252 0.50275 0.93226 0.92017 0.77899 0.12521 -0.00426 0.25933 0.49952 0.20655 0.51630 0.23401 0.52126 0.25407 0.52116 0.24423 0.52089 0.25861 0.52121 0.25777 0.49174 0.18199 0.49575 0.20384</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3970 1.9662 -0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.4928 -48.4907 -65.2246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4586 -0.0023 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9099 2.9120 -13.8219 3.4586 -0.0023 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.9895 8.4508 0.0043 11.3331 5.3762 -0.0013 -0.3397 0.9388 -0.0004 -0.0015</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1019.5829 -361.5081 -71.9462 10.0696 -0.0343 15.3770 -0.0029 0.0023 -0.0009 -242.1096 -280.2201 -92.8656 -0.0045 -0.0031 1.6122</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="1.229954"
                                 y3="1.10076"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.443086"
                                 y3="0.099149"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.119259"
                                 y3="0.691934"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.12023"
                                 y3="-0.749555"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.260611"
                                 y3="-1.186654"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.058133"
                                 y3="-0.03482"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.300024"
                                 y3="1.456875"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.369784"
                                 y3="-1.423733"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.530667"
                                 y3="0.758352"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.560311"
                                 y3="-0.664593"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.547763"
                                 y3="2.067125"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.623057"
                                 y3="-2.213031"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.276971"
                                 y3="2.553049"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.410389"
                                 y3="-2.518867"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.471215"
                                 y3="1.320449"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.528972"
                                 y3="-1.1778"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.021504"
                                 y3="-0.733618"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.900615"
                                 y3="1.004579"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.429234 0.000000 1.409792 3.611329 0.000000 2.290559 3.662993 1.441489 0.000000 2.287620 2.533078 2.330908 1.448371 0.000000 1.405498 1.391418 2.295475 2.292621 1.400986 0.000000 2.554918 4.933611 1.406891 2.502049 3.680367 3.674558 0.000000 3.623769 5.048057 2.457613 1.419824 2.641057 3.698606 2.881453 0.000000 3.776177 6.010015 2.412323 2.843236 4.261084 4.656845 1.415068 2.471669 0.000000 4.181217 6.051783 2.792651 2.441560 3.856423 4.661184 2.467580 1.411967 1.423253 0.000000 1.017282 2.732248 2.161044 3.273513 3.266425 2.163019 2.912438 4.549524 4.283279 4.933412 0.000000 3.337026 2.942563 3.387401 2.276140 1.088493 2.221236 4.691761 3.095172 5.107107 4.460744 4.280818 0.000000 2.897208 5.319828 2.191814 3.499320 4.519370 4.221372 1.096416 3.977865 2.189222 3.464127 2.866225 5.579040 0.000000 4.480302 5.514546 3.460673 2.189743 2.984800 4.266278 3.977274 1.095886 3.463407 2.181893 5.457287 3.048824 5.073670 0.000000 4.706299 7.021334 3.410373 3.938784 5.354974 5.693017 2.175473 3.456378 1.095712 2.184064 5.074216 6.199766 2.516746 4.357448 0.000000 5.276288 7.088032 3.888708 3.435537 4.789592 5.702819 3.451047 2.173149 2.178370 1.096214 6.025178 5.255008 4.357836 2.507361 2.498916 0.000000 3.340314 1.013937 4.379283 4.141765 2.797816 2.084021 5.754731 5.435278 6.719890 6.582177 3.736784 2.818015 6.235064 5.717742 7.769172 7.563530 0.000000 2.672392 1.014463 4.032013 4.386819 3.430907 2.115441 5.220270 5.802913 6.435994 6.673058 2.581650 3.942116 5.404180 6.373494 7.378594 7.743484 1.742395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7349417 0.9719713 0.7712605</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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2926 NPrTT= 15112 LenC2= 2817 LenP2D= 10394.</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= 116 RedAO= T EigKep= 7.02D-04 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18.</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">-418.386046834420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.433272443644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047225609224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.554613361005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121340917362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.316247531951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.238365829054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.569065954514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252818422563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593112783035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024046828521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593341571937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228788902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593352146993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010575056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593354043622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001896629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593331469450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022574172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593331623445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593331605616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593331666611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593331668925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593331669073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.593331669092</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">-418.593331669095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-418.593331669</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.171926892781e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.943192062604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.229681111360e+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=24060422.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60346 IEndB=       60346 NGot=   939524096 MDV=   916435460</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435460 LenY=   916421563</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.72991008e+00 7.73548063e-01 -1.15762918e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005938301 0.034336224 0.000001117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046982015 0.003463959 0.000001826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020108985 0.025131214 -0.000014887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009590440 -0.025658321 -0.000006538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007108039 -0.031740717 -0.000008907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010378664 -0.007286923 -0.000007289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005609807 0.005504859 0.000021198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759423 -0.007079300 0.000045005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008877854 0.017260121 -0.000010650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002621599 -0.017192100 -0.000014469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968237 0.006406330 0.000000887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480366 -0.004503818 0.000000308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184985 0.007998558 -0.000002127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456622 -0.006632645 -0.000006580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005104609 0.003653561 0.000001718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005627082 -0.002881427 -0.000003373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003838056 -0.001557505 0.000000660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451690 0.000777930 0.000002101</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046982015</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011786828</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602000504236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602007175984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006671748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602006310511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000865474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602007592146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001281636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602007626701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602007628551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602007628864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602007628919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602007628919</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">-418.602007629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.164668090237e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.926278831835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.149571800032e+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=24059243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60346 IEndB=       60346 NGot=   939524096 MDV=   916435460</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435460 LenY=   916421563</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="116">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-14.034023 -14.017510 -9.973978 -9.923072 -9.890404 -9.890100 -9.881673 -9.881343 -9.879586 -9.872591 -0.900052 -0.825957 -0.744188 -0.696829 -0.651243 -0.630996 -0.553549 -0.535438 -0.526571 -0.485409 -0.473327 -0.441984 -0.408935 -0.380738 -0.372358 -0.368768 -0.358737 -0.343686 -0.297755 -0.297752 -0.281386 -0.253212 -0.225147 -0.178758 -0.148062 -0.018546 0.006290 0.037106 0.050096 0.067160 0.095314 0.120033 0.134725 0.141050 0.145189 0.151066 0.163949 0.183970 0.205704 0.214643 0.226761 0.236664 0.256243 0.267307 0.285641 0.295753 0.319936 0.322751 0.338076 0.356276 0.368329 0.373745 0.382202 0.394340 0.394667 0.400012 0.406092 0.411472 0.430732 0.437952 0.445622 0.453308 0.457281 0.485151 0.513456 0.521229 0.540174 0.580701 0.584548 0.600409 0.629025 0.651950 0.688092 0.715843 0.726384 0.762505 0.777127 0.836414 0.852799 0.912975 0.930197 0.933605 0.948926 0.973671 0.996610 1.036477 1.081384 1.108142 1.143476 1.177690 1.213286 1.296380 1.315061 1.405162 1.471438 1.501233 22.290485 22.472224 22.554686 22.598438 22.654416 22.697060 22.738550 22.798705 31.469992 31.523360</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">22.045361 22.047248 15.959127 15.954693 15.954261 15.955813 15.956989 15.955600 15.956766 15.954996 1.822536 1.938653 1.572628 1.599819 1.674015 1.712082 1.523667 1.507476 1.463127 1.438763 1.452951 1.468211 1.363389 1.432694 1.135655 1.278527 1.446786 1.333579 1.140188 1.427818 1.409389 1.398140 1.157191 1.391999 1.403269 1.492901 1.569258 1.250995 1.677374 1.311050 1.280599 1.256637 1.716710 1.100684 1.269528 1.288575 1.260371 1.488434 1.492125 1.389107 1.566886 1.366659 1.216946 1.197029 1.290771 1.430894 1.344019 1.346630 1.411809 1.581695 1.842492 1.450367 1.784390 2.220605 1.470396 2.263647 1.668128 1.896241 1.626313 2.011547 2.221190 2.442428 1.565122 2.213126 2.126498 1.682653 1.793340 1.998838 2.111013 2.173848 2.883388 2.709295 2.669631 2.062943 2.952404 2.330481 2.899466 2.995483 2.656349 2.999363 3.016351 2.902154 2.902009 2.918696 3.005993 2.938026 2.656379 2.627515 2.676563 2.838466 2.531354 2.711984 2.835792 3.464850 2.890276 3.904445 57.410364 57.401598 57.410287 57.405627 57.400105 57.396885 57.389922 57.379428 80.072285 80.071829</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.164668090237D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT290S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T18:35:13.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.452913 -0.648751 0.217931 0.354830 -0.561145 0.294537 -0.364885 -0.427053 -0.228170 -0.255502 0.293934 0.249691 0.224676 0.234609 0.220504 0.221022 0.326275 0.300409</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-9.89010 -9.88167 -9.88134 -9.87959 -9.87259 -0.90005 -0.82596 -0.74419 -0.69683 -0.65124 -0.63100 -0.55355 -0.53544 -0.52657 -0.48541 -0.47333 -0.44198 -0.40894 -0.38074 -0.37236 -0.36877 -0.35874 -0.34369 -0.29775 -0.29775 -0.28139 -0.25321 -0.22515 -0.17876 -0.14806</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.01855 0.00629 0.03711 0.05010 0.06716 0.09531 0.12003 0.13473 0.14105 0.14519 0.15107 0.16395 0.18397 0.20570 0.21464 0.22676 0.23666 0.25624 0.26731 0.28564 0.29575 0.31994 0.32275 0.33808 0.35628 0.36833 0.37374 0.38220 0.39434 0.39467 0.40001 0.40609 0.41147 0.43073 0.43795 0.44562 0.45331 0.45728 0.48515 0.51346 0.52123 0.54017 0.58070 0.58455 0.60041 0.62902 0.65195 0.68809 0.71584 0.72638 0.76251 0.77713 0.83641 0.85280 0.91298 0.93020 0.93361 0.94893 0.97367 0.99661 1.03648 1.08138 1.10814 1.14348 1.17769 1.21329 1.29638 1.31506 1.40516 1.47144 1.50123 22.29048 22.47222 22.55469 22.59844 22.65442 22.69706 22.73855 22.79870 31.46999 31.52336</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-14.03402 -14.01751 -9.97398 -9.92307 -9.89040 -9.89010 -9.88167 -9.88134 -9.87959 -9.87259 -0.90005 -0.82596 -0.74419 -0.69683 -0.65124 -0.63100 -0.55355 -0.53544 -0.52657 -0.48541 -0.47333 -0.44198 -0.40894 -0.38074 -0.37236 -0.36877 -0.35874 -0.34369 -0.29775 -0.29775 -0.28139 -0.25321 -0.22515 -0.17876 -0.14806 -0.01855 0.00629 0.03711 0.05010 0.06716 0.09531 0.12003 0.13473 0.14105 0.14519 0.15107 0.16395 0.18397 0.20570 0.21464 0.22676 0.23666 0.25624 0.26731 0.28564 0.29575 0.31994 0.32275 0.33808 0.35628 0.36833 0.37374 0.38220 0.39434 0.39467 0.40001 0.40609 0.41147 0.43073 0.43795 0.44562 0.45331 0.45728 0.48515 0.51346 0.52123 0.54017 0.58070 0.58455 0.60041 0.62902 0.65195 0.68809 0.71584 0.72638 0.76251 0.77713 0.83641 0.85280 0.91298 0.93020 0.93361 0.94893 0.97367 0.99661 1.03648 1.08138 1.10814 1.14348 1.17769 1.21329 1.29638 1.31506 1.40516 1.47144 1.50123 22.29048 22.47222 22.55469 22.59844 22.65442 22.69706 22.73855 22.79870 31.46999 31.52336</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="116">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="116">1.15909 0.83120 0.82114 0.72975 0.96788 0.97569 1.18807 0.16573 0.16356 0.48431 1.15898 0.83148 0.80855 0.73015 0.94248 0.98072 1.24613 0.19318 0.19434 0.57428 1.17433 0.81401 0.75966 0.31734 0.82973 0.92225 0.83986 -0.04650 -0.05672 0.21068 1.17434 0.81400 0.75691 0.40716 0.92363 0.89317 0.79771 -0.12911 -0.19138 0.21814 1.17418 0.81429 0.72828 0.53199 0.87287 0.90649 0.89702 0.09716 0.20024 0.31316 1.17441 0.81429 0.77105 0.20155 0.82494 0.87514 0.84001 -0.03730 0.03174 0.19533 1.17433 0.81419 0.74594 0.51355 0.90577 0.92647 0.80000 0.03201 0.16770 0.26975 1.17436 0.81412 0.74777 0.54640 0.90505 0.93276 0.77994 0.05912 0.19503 0.26242 1.17440 0.81423 0.75147 0.52192 0.91660 0.90949 0.78040 0.08391 0.01219 0.26625 1.17441 0.81420 0.75229 0.51776 0.92503 0.90780 0.77311 0.12064 0.00016 0.26346 0.49506 0.21010 0.51250 0.24048 0.51565 0.26321 0.51644 0.25276 0.51659 0.26776 0.51692 0.26887 0.49258 0.18316 0.49521 0.20355</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.486415 -0.660285 0.235376 0.335428 -0.535689 0.308853 -0.349718 -0.416971 -0.230857 -0.248864 0.294834 0.247012 0.221138 0.230797 0.215649 0.214215 0.324251 0.301243</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.64501230e+00 7.28335953e-01 1.11112125e-04</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">4.1812 1.8512 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5727</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.9006 -47.8977 -65.8685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1513 0.0005 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6550 3.6579 -14.3129 3.1513 0.0005 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.7496 7.9868 0.0094 11.9770 4.9283 0.0068 -0.5791 0.6245 0.0023 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1060.5506 -371.0186 -73.3095 10.2522 0.0239 15.6807 -0.0004 0.0213 0.0004 -246.8973 -290.5947 -96.3328 0.0025 0.0043 1.9087</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">-418.6020076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.054E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.272E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.9217214,2.7195754,-10.6412968,2.342904,0.0003698,-0.0000026</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H8N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6450123 0.728336 0.0001111</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="1.22995373"
                        y3="1.10076014"
                        z3="-0.00008715">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000154932 -0.000214450 0.000000448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000096900 -0.000098066 0.000000489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000037116 -0.000083839 -0.000001480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000093102 0.000039114 -0.000000684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014570 -0.000098245 -0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000141813 0.000352559 -0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004683 0.000107586 0.000002854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026966 -0.000045398 0.000003397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003555 -0.000037560 -0.000000961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021635 0.000050149 -0.000001205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037985 0.000010373 -0.000000435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011009 -0.000008415 -0.000000141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009699 -0.000017038 -0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016101 0.000015227 -0.000000591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004263 0.000016757 -0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011220 -0.000012664 -0.000000216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022090 -0.000006880 -0.000000340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013196 0.000030790 0.000000275</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.44308598"
                        y3="0.09914859"
                        z3="-0.00014834"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1192588"
                        y3="0.69193383"
                        z3="-0.00005168"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.12023019"
                        y3="-0.74955499"
                        z3="-0.00004901"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.26061125"
                        y3="-1.18665413"
                        z3="-0.00007031"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.05813268"
                        y3="-0.03482042"
                        z3="-0.00009302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30002426"
                        y3="1.45687545"
                        z3="-0.00003122"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36978365"
                        y3="-1.42373325"
                        z3="-0.00002641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.53066738"
                        y3="0.75835163"
                        z3="0.00003029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.56031125"
                        y3="-0.66459264"
                        z3="0.00003319"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.54776261"
                        y3="2.06712471"
                        z3="-0.00009242"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.62305746"
                        y3="-2.21303089"
                        z3="-0.00006823"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.27697131"
                        y3="2.55304877"
                        z3="-0.00003043"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.41038853"
                        y3="-2.51886708"
                        z3="-0.00001705"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.47121523"
                        y3="1.32044909"
                        z3="0.00007204"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.52897211"
                        y3="-1.17779976"
                        z3="0.00007745"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.02150422"
                        y3="-0.73361768"
                        z3="-0.00011111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.90061479"
                        y3="1.00457863"
                        z3="-0.00003658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122074</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H8N2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.22995"
                        y3="1.10076"
                        z3="-0.00009"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.44309"
                        y3="0.09915"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.11926"
                        y3="0.69193"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.12023"
                        y3="-0.74956"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.26061"
                        y3="-1.18665"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.05813"
                        y3="-0.03482"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30002"
                        y3="1.45688"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36978"
                        y3="-1.42373"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.53067"
                        y3="0.75835"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.56031"
                        y3="-0.66459"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.54776"
                        y3="2.06712"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.62306"
                        y3="-2.21303"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.27697"
                        y3="2.55305"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.41039"
                        y3="-2.51887"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.47121"
                        y3="1.32045"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.52897"
                        y3="-1.1778"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.0215"
                        y3="-0.73362"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.90062"
                        y3="1.00458"
                        z3="-0.00004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15440.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=000122074-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000122074</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000356 0.000073 0.001142 0.000326</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.226125e-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>
                  </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="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">476.2528469411</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.229954"
                                 y3="1.10076"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.443086"
                                 y3="0.099149"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.119259"
                                 y3="0.691934"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.12023"
                                 y3="-0.749555"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.260611"
                                 y3="-1.186654"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.058133"
                                 y3="-0.03482"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.300024"
                                 y3="1.456875"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.369784"
                                 y3="-1.423733"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.530667"
                                 y3="0.758352"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.560311"
                                 y3="-0.664593"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.547763"
                                 y3="2.067125"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.623057"
                                 y3="-2.213031"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.276971"
                                 y3="2.553049"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.410389"
                                 y3="-2.518867"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.471215"
                                 y3="1.320449"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.528972"
                                 y3="-1.1778"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.021504"
                                 y3="-0.733618"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.900615"
                                 y3="1.004579"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.429234 0.000000 1.409792 3.611329 0.000000 2.290559 3.662993 1.441489 0.000000 2.287619 2.533078 2.330908 1.448371 0.000000 1.405497 1.391417 2.295475 2.292621 1.400986 0.000000 2.554918 4.933610 1.406890 2.502049 3.680366 3.674557 0.000000 3.623769 5.048058 2.457613 1.419824 2.641057 3.698607 2.881453 0.000000 3.776177 6.010014 2.412323 2.843236 4.261084 4.656845 1.415068 2.471668 0.000000 4.181218 6.051783 2.792651 2.441560 3.856422 4.661184 2.467580 1.411966 1.423254 0.000000 1.017283 2.732248 2.161044 3.273513 3.266425 2.163019 2.912438 4.549524 4.283279 4.933412 0.000000 3.337026 2.942564 3.387401 2.276140 1.088493 2.221237 4.691760 3.095172 5.107107 4.460743 4.280818 0.000000 2.897208 5.319827 2.191813 3.499320 4.519370 4.221372 1.096416 3.977865 2.189222 3.464128 2.866225 5.579039 0.000000 4.480303 5.514547 3.460673 2.189743 2.984800 4.266279 3.977274 1.095887 3.463407 2.181892 5.457287 3.048824 5.073670 0.000000 4.706299 7.021334 3.410372 3.938784 5.354974 5.693017 2.175473 3.456378 1.095711 2.184065 5.074216 6.199765 2.516746 4.357448 0.000000 5.276288 7.088032 3.888708 3.435537 4.789591 5.702819 3.451046 2.173149 2.178370 1.096214 6.025179 5.255008 4.357837 2.507360 2.498917 0.000000 3.340313 1.013937 4.379283 4.141765 2.797816 2.084021 5.754730 5.435278 6.719890 6.582177 3.736784 2.818015 6.235064 5.717742 7.769172 7.563530 0.000000 2.672392 1.014464 4.032014 4.386819 3.430907 2.115441 5.220270 5.802913 6.435994 6.673058 2.581650 3.942117 5.404180 6.373495 7.378594 7.743484 1.742396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H8N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.15311"
                                 y3="-1.065276"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.35749"
                                 y3="-0.044547"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.199591"
                                 y3="-0.668142"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.213038"
                                 y3="0.773284"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.163968"
                                 y3="1.222318"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.97143"
                                 y3="0.07743"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.373691"
                                 y3="-1.443274"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.46838"
                                 y3="1.436622"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.610333"
                                 y3="-0.755429"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.652292"
                                 y3="0.667206"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.479271"
                                 y3="-2.028854"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.517518"
                                 y3="2.251794"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.341151"
                                 y3="-2.539208"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.518462"
                                 y3="2.531364"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.545981"
                                 y3="-1.325645"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.625359"
                                 y3="1.17201"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.928679"
                                 y3="0.793195"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.822839"
                                 y3="-0.945984"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7349420 0.9719714 0.7712606</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= 2926 NPrTT= 15112 LenC2= 2817 LenP2D= 10394.</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= 116 RedAO= T EigKep= 7.02D-04 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18.</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">-418.408933387302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.440677957744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031744570442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.557628931157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116950973413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.273579678523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.284049252634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.573353540632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299773862110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.601666972365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028313431732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.601987941581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320969217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602000857529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012915948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602004168408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003310879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602009929011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005760603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602010024549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602010043970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602010097926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602010101766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602010101942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602010101962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-418.602010101966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-418.602010102</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.164668043181e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.926278847219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.149571858577e+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=24059667.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60770 IEndB=       60770 NGot=  2818572288 MDV=  2795483228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2795483228 LenY=  2795469331</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=   6786 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 2818571988 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=24054577.</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= 6786 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 4.40D+02 1.52D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 7.17D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 4.77D-01 9.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 1.52D-04 1.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 1.58D-08 1.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 1.21D-12 1.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 6.24D-16 4.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 261 with 57 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 99.77 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">157.883 0.110 100.084 0.003 0.000 41.337</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">322.886 7.845 211.987 0.008 0.000 59.181</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">PT333.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T18:36:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-14.03402 -14.01751 -9.97398 -9.92307 -9.89040 -9.89010 -9.88167 -9.88134 -9.87959 -9.87259 -0.90005 -0.82596 -0.74419 -0.69683 -0.65124 -0.63100 -0.55355 -0.53544 -0.52657 -0.48541 -0.47333 -0.44198 -0.40894 -0.38074 -0.37236 -0.36877 -0.35874 -0.34369 -0.29775 -0.29775 -0.28139 -0.25321 -0.22515 -0.17876 -0.14806</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.01855 0.00629 0.03711 0.05010 0.06716 0.09531 0.12003 0.13473 0.14105 0.14519 0.15107 0.16395 0.18397 0.20570 0.21464 0.22676 0.23666 0.25624 0.26731 0.28564 0.29575 0.31994 0.32275 0.33808 0.35628 0.36833 0.37374 0.38220 0.39434 0.39467 0.40001 0.40609 0.41147 0.43073 0.43795 0.44562 0.45331 0.45728 0.48515 0.51346 0.52123 0.54017 0.58070 0.58455 0.60041 0.62903 0.65195 0.68809 0.71584 0.72638 0.76251 0.77713 0.83642 0.85280 0.91298 0.93020 0.93361 0.94893 0.97367 0.99661 1.03648 1.08138 1.10814 1.14348 1.17769 1.21329 1.29638 1.31506 1.40516 1.47144 1.50123 22.29048 22.47222 22.55469 22.59844 22.65442 22.69706 22.73855 22.79870 31.46999 31.52336</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.486413 -0.660288 0.235383 0.335409 -0.535684 0.308858 -0.349706 -0.416980 -0.230859 -0.248860 0.294834 0.247012 0.221137 0.230799 0.215650 0.214214 0.324251 0.301243</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.191579 -0.034794 0.235383 0.335409 -0.288672 0.308858 -0.128569 -0.186181 -0.015209 -0.034646</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.65125150e+00 -7.14062011e-01 1.10384265e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57882882e+02 1.09997119e-01 1.00083852e+02 3.22144852e-03 7.59005814e-06 4.13368054e+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">-211.5497 -13.6928 -9.0593 -0.0009 -0.0006 0.0002 3.5150 138.4598 236.1100</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">-211.5457 138.4589 236.1099 270.7185 281.9321 330.8747 428.4948 432.4622 462.7083 489.7609 575.3130 602.4498 636.1259 664.4359 722.6157 742.6618 764.8258 817.3154 845.4102 878.1287 914.6308 959.2285 980.7335 1011.1641 1015.8885 1107.5351 1162.4103 1168.1341 1224.2841 1240.5230 1310.0820 1340.9587 1410.8292 1435.6952 1473.1568 1483.2605 1580.9796 1603.8112 1633.0584 1648.4008 3118.0873 3125.6666 3141.3597 3159.3562 3215.6959 3587.0587 3607.6936 3726.0763</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">1.1069 4.3955 3.8358 3.3927 1.1326 4.7221 1.3152 2.4848 3.0148 6.3633 3.5426 6.7184 2.9255 5.8505 1.3588 1.8761 2.2276 3.5814 1.4882 5.0165 1.3879 1.2949 3.5946 1.8129 1.6418 1.6583 1.1204 1.4233 2.4805 1.3696 4.2264 1.5048 3.8179 3.4856 3.5854 4.3445 4.6435 3.3729 2.2151 2.6410 1.0847 1.0891 1.0947 1.1000 1.0975 1.0455 1.0801 1.1042</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0292 0.0496 0.1260 0.1465 0.0530 0.3046 0.1423 0.2738 0.3803 0.8993 0.6908 1.4367 0.6975 1.5218 0.4180 0.6097 0.7678 1.4095 0.6267 2.2791 0.6841 0.7020 2.0371 1.0921 0.9983 1.1985 0.8920 1.1442 2.1906 1.2418 4.2738 1.5943 4.4774 4.2331 4.5845 5.6315 6.8383 5.1116 3.4806 4.2281 6.2134 6.2689 6.3646 6.4693 6.6869 7.9256 8.2827 9.0322</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">79.5570 14.2850 0.5178 3.7594 222.5164 9.1389 68.3485 48.4964 1.2390 1.5910 0.0212 1.6722 30.1194 11.9295 0.1249 101.7463 80.1746 4.0819 3.5000 0.8087 7.5643 0.1752 7.6530 6.6012 4.6348 4.7506 2.3659 2.5235 5.6686 4.1837 26.9601 3.8741 45.9299 37.7127 34.0847 22.7458 31.6924 139.1621 74.0782 356.0858 2.6694 8.8799 42.5891 31.3852 8.9528 101.1886 34.7572 30.7901</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.94 0.00 0.00 -0.17 0.00 0.00 0.30 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.36 0.00 0.00 0.37 0.00 0.00 0.46 0.00 0.00 0.47 0.00 0.00 0.25 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.27 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.30 0.00 0.00 -0.47 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 -0.34 0.00 0.00 0.32 0.00 0.00 -0.11 0.00 0.00 0.20 -0.04 -0.12 0.00 -0.02 0.28 0.00 0.01 -0.14 0.00 -0.01 -0.14 0.00 0.04 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                        y3="-0.03482"
                        z3="-0.000093"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.300024"
                        y3="1.456875"
                        z3="-0.000031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.369784"
                        y3="-1.423733"
                        z3="-0.000026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.530667"
                        y3="0.758352"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.560311"
                        y3="-0.664593"
                        z3="0.000033"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.547763"
                        y3="2.067125"
                        z3="-0.000092"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.623057"
                        y3="-2.213031"
                        z3="-0.000068"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.276971"
                        y3="2.553049"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.410389"
                        y3="-2.518867"
                        z3="-0.000017"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.471215"
                        y3="1.320449"
                        z3="0.000072"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.528972"
                        y3="-1.1778"
                        z3="0.000077"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.021504"
                        y3="-0.733618"
                        z3="-0.000111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.900615"
                        y3="1.004579"
                        z3="-0.000037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,7,5,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s1s2s5;s3;s4;s7;s8s9;s1;s5;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
