<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138111</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-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="-0.6898"
                        y3="-0.6494"
                        z3="0.0007"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.5622"
                        y3="1.6055"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5729"
                        y3="0.7551"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4643"
                        y3="-1.4239"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0040"
                        y3="-1.2901"
                        z3="0.0004"/>
                  <atom elementType="C" id="a6" x3="0.8069" y3="1.3685" z3="0.0005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6989"
                        y3="-0.9016"
                        z3="-0.0006"/>
                  <atom elementType="C" id="a8" x3="1.8587" y3="0.5359" z3="0.0004"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.3034"
                        y3="-2.4956"
                        z3="-0.0016"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.5600"
                        y3="-1.0067"
                        z3="-0.8996"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.5768"
                        y3="-0.9753"
                        z3="0.8791"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.9360"
                        y3="-2.3833"
                        z3="0.0213"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9248"
                        y3="2.4449"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.5826"
                        y3="-1.5282"
                        z3="-0.0015"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.8701"
                        y3="0.9280"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2290"
                        y3="2.5747"
                        z3="-0.0011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0776</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/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;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-27513.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=000138111.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000138111</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">14 14 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="16">14.0030740 14.0030740 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="16">2 2 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="16">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 4 5 3 16 6 7 9 10 11 12 8 13 8 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.4094 1.3899 1.4621 1.3046 1.0249 1.51 1.3405 1.0837 1.0952 1.0951 1.0955 1.3415 1.0828 1.4464 1.0833 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">3 3 4 3 1 1 2 1 1 7 1 1 1 10 10 11 3 3 8 4 4 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">4 5 5 16 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">119.107 120.7481 120.1448 111.7099 125.9244 118.7258 115.3498 123.2041 115.3267 121.4692 110.0661 110.1216 112.4263 108.6295 107.7828 107.6984 117.6671 120.2187 122.1142 119.2741 121.73 118.9959 122.0217 120.4447 117.5336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">4 4 5 5 3 3 5 5 3 3 3 4 4 4 16 16 1 1 2 2 1 1 9 9 3 3 13 13 4 4 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">3 3 3 3 4 4 4 4 5 5 5 5 5 5 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">2 6 2 6 7 9 7 9 10 11 12 10 11 12 1 6 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">179.9 -0.1144 0.0078 179.9934 0.0975 -179.9045 179.9904 -0.0116 60.9817 -58.7558 -178.8527 -118.9094 121.3531 1.2562 179.9944 0.0084 0.0576 -179.9437 -179.9553 0.0433 -0.0186 179.9919 179.9834 -0.006 0.0204 179.9972 -179.9783 -0.0014 -0.0419 179.9806 179.9478 -0.0297</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2080 NPrTT= 10632 LenC2= 2049 LenP2D= 7784.</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= 96 RedAO= T EigKep= 1.84D-03 NBF= 96</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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 83</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="42">0.00868 0.01103 0.01405 0.01574 0.01736 0.01924 0.02059 0.02241 0.02399 0.02519 0.02954 0.07494 0.07541 0.12313 0.16000 0.16000 0.16000 0.16000 0.16043 0.16096 0.16345 0.21509 0.22855 0.23084 0.24659 0.25136 0.33112 0.34221 0.34228 0.34404 0.35357 0.35519 0.35605 0.35685 0.36533 0.37396 0.40997 0.43679 0.44364 0.54197 0.56499 0.67843</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.62531330D-05 EMin= 8.68424651D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00224681 0.00000468 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000443 0.00000079 0.00000079</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="73">2.71016 2.61497 2.79084 2.50946 1.96013 2.76751 2.61849 2.06673 2.08475 2.08435 2.08336 2.61579 2.07098 2.72247 2.06332 2.07078 2.13923 2.03320 2.11075 1.94440 2.03357 1.99769 2.25193 2.13235 2.01565 2.13518 1.91734 1.91570 1.90731 1.86161 1.93032 1.93123 2.13741 2.02967 2.11610 2.06272 2.09489 2.12558 2.09696 2.09948 2.08674 3.13923 -0.00265 -0.00050 3.14080 0.00151 -3.14040 3.14116 -0.00075 1.03471 -1.00697 -3.12777 -2.10506 2.13645 0.01565 3.13993 -0.00132 0.00231 -3.14003 -3.13961 0.00123 0.00019 3.14126 -3.14106 0.00001 -0.00081 3.14084 3.14156 0.00002 -0.00052 3.14102 -3.14157 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">0.00108 -0.00104 -0.00031 -0.00093 -0.00029 0.00018 0.00006 0.00001 -0.00009 -0.00007 -0.00022 0.00018 -0.00028 -0.00050 -0.00015 -0.00007 -0.00020 -0.00025 0.00045 -0.00017 0.00012 0.00007 -0.00020 0.00028 0.00026 -0.00054 -0.00016 -0.00013 0.00002 0.00017 0.00006 0.00004 -0.00049 0.00076 -0.00028 -0.00004 -0.00019 0.00023 0.00037 -0.00050 0.00013 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="73">0.00363 -0.00204 0.00138 0.00066 0.00056 -0.00155 0.00121 -0.00038 -0.00014 -0.00012 -0.00062 0.00054 0.00001 -0.00247 -0.00012 -0.00039 -0.00048 -0.00025 0.00073 -0.00020 -0.00081 -0.00083 0.00164 0.00063 0.00063 -0.00126 -0.00056 -0.00042 0.00014 -0.00103 0.00090 0.00094 0.00050 0.00182 -0.00232 -0.00035 -0.00095 0.00131 0.00053 -0.00168 0.00115 0.00015 -0.00012 0.00014 -0.00013 0.00006 0.00003 0.00007 0.00004 -0.00154 0.00029 -0.00069 -0.00155 0.00029 -0.00070 -0.00023 0.00008 0.00010 0.00010 -0.00021 -0.00020 0.00003 -0.00001 0.00006 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="73">0.00079 -0.00136 -0.00183 -0.00195 -0.00103 0.00122 -0.00033 0.00042 -0.00011 -0.00008 -0.00023 0.00050 -0.00077 0.00009 -0.00032 0.00017 -0.00018 -0.00151 0.00169 -0.00123 -0.00006 0.00083 -0.00077 0.00050 0.00204 -0.00254 -0.00083 -0.00073 -0.00045 0.00199 0.00010 -0.00007 -0.00210 0.00322 -0.00112 -0.00047 -0.00085 0.00132 0.00142 -0.00221 0.00079 -0.00096 0.00104 -0.00127 0.00073 -0.00044 -0.00038 -0.00012 -0.00006 -0.00137 -0.00288 -0.00206 -0.00168 -0.00318 -0.00236 0.00202 -0.00033 -0.00103 -0.00084 0.00128 0.00147 -0.00026 0.00011 -0.00032 0.00004 0.00042 0.00035 0.00021 0.00014 0.00026 0.00033 -0.00011 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">0.00441 -0.00340 -0.00045 -0.00129 -0.00047 -0.00033 0.00088 0.00003 -0.00025 -0.00019 -0.00085 0.00104 -0.00076 -0.00238 -0.00044 -0.00022 -0.00066 -0.00176 0.00242 -0.00143 -0.00087 0.00000 0.00087 0.00113 0.00267 -0.00380 -0.00139 -0.00115 -0.00030 0.00096 0.00100 0.00087 -0.00159 0.00504 -0.00345 -0.00082 -0.00180 0.00263 0.00195 -0.00389 0.00194 -0.00082 0.00092 -0.00113 0.00060 -0.00038 -0.00035 -0.00006 -0.00002 -0.00291 -0.00259 -0.00275 -0.00322 -0.00290 -0.00306 0.00179 -0.00025 -0.00093 -0.00074 0.00107 0.00127 -0.00022 0.00010 -0.00026 0.00006 0.00040 0.00030 0.00019 0.00009 0.00021 0.00031 -0.00012 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">2.71457 2.61157 2.79039 2.50817 1.95966 2.76718 2.61936 2.06676 2.08450 2.08415 2.08251 2.61682 2.07022 2.72009 2.06288 2.07056 2.13857 2.03144 2.11317 1.94296 2.03270 1.99769 2.25280 2.13348 2.01832 2.13138 1.91595 1.91455 1.90700 1.86258 1.93132 1.93210 2.13582 2.03471 2.11265 2.06190 2.09309 2.12820 2.09891 2.09559 2.08869 3.13842 -0.00172 -0.00164 3.14141 0.00112 -3.14075 3.14110 -0.00077 1.03179 -1.00956 -3.13052 -2.10828 2.13355 0.01259 -3.14146 -0.00157 0.00138 -3.14076 -3.13854 0.00250 -0.00003 3.14136 -3.14132 0.00007 -0.00042 3.14113 -3.14143 0.00012 -0.00031 3.14132 3.14149 -0.00006</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">0.001081 0.000288 0.008080 0.002247</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">-1.342079e-05</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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 4 5 3 16 6 7 9 10 11 12 8 13 8 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.4342 1.3838 1.4768 1.3279 1.0373 1.4645 1.3856 1.0937 1.1032 1.103 1.1025 1.3842 1.0959 1.4407 1.0919 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0011|-DE/DX =   -0.001|-DE/DX =   -0.0003|-DE/DX =   -0.0009|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">3 3 4 3 1 1 2 1 1 7 1 1 1 10 10 11 3 3 8 4 4 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">4 5 5 16 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">122.5688 116.4938 120.9373 111.4057 116.5148 114.4592 129.026 122.1747 115.4882 122.3371 109.8556 109.7613 109.2806 106.6626 110.5991 110.6512 122.4648 116.2916 121.2436 118.1852 120.0282 121.7866 120.1471 120.2913 119.5615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0008|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 4 5 5 3 3 5 5 3 3 3 4 4 4 16 16 1 1 2 2 1 1 9 9 3 3 13 13 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 3 3 3 4 4 4 4 5 5 5 5 5 5 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">2 6 2 6 7 9 7 9 10 11 12 10 11 12 1 6 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">179.8648 -0.1516 -0.0288 179.9549 0.0863 -179.9318 179.9752 -0.0429 59.2842 -57.6952 -179.2079 -120.6112 122.4094 0.8967 -180.0951 -0.0759 0.1323 -179.9104 -179.8866 0.0707 0.0112 179.9809 -179.9695 0.0003 -0.0467 179.9567 -180.0019 0.0014 -0.0297 179.967 180.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6898"
                                 y3="-0.6494"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.5622"
                                 y3="1.6055"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5729"
                                 y3="0.7551"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4643"
                                 y3="-1.4239"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0040"
                                 y3="-1.2901"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.8069" y3="1.3685" z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.6989"
                                 y3="-0.9016"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.8587" y3="0.5359" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.3034"
                                 y3="-2.4956"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.5600"
                                 y3="-1.0067"
                                 z3="-0.8996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.5768"
                                 y3="-0.9753"
                                 z3="0.8791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.9360"
                                 y3="-2.3833"
                                 z3="0.0213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.9248"
                                 y3="2.4449"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.5826"
                                 y3="-1.5282"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.8701"
                                 y3="0.9280"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.2290"
                                 y3="2.5747"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0776</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.417780 0.000000 1.409357 1.304567 0.000000 1.389892 3.644718 2.413260 0.000000 1.462060 2.929110 2.496175 2.471924 0.000000 2.512376 2.380925 1.510003 2.813339 3.869020 0.000000 2.401977 4.113432 2.811713 1.340535 3.723225 2.439061 0.000000 2.810656 3.584216 2.441460 2.405238 4.272555 1.341457 1.446355 0.000000 2.096403 4.505495 3.366742 1.083712 2.603330 3.896766 2.118551 3.407192 0.000000 2.106146 2.937181 2.803888 3.182554 1.095195 4.217555 4.354018 4.765976 3.349968 0.000000 2.106791 2.909324 2.789752 3.197406 1.095131 4.208891 4.365881 4.767546 3.373796 1.779056 0.000000 2.135380 4.006338 3.421703 2.585028 1.095512 4.647573 3.925355 4.787684 2.242331 1.769876 1.768872 0.000000 3.490219 2.624836 2.257993 3.896110 4.746377 1.082838 3.434865 2.125194 4.979426 4.986810 4.972947 5.612139 0.000000 3.388347 5.196099 3.894951 2.120866 4.592776 3.397644 1.083307 2.187360 2.476008 5.246416 5.263132 4.598854 4.305094 0.000000 3.893723 4.483781 3.447339 3.364418 5.355074 2.109700 2.172360 1.084745 4.278901 5.834346 5.836339 5.836414 2.466815 2.472970 0.000000 3.268878 1.024876 1.934273 4.342357 3.941739 2.366392 4.545026 3.700081 5.296810 3.924957 3.897925 5.008205 2.157709 5.600186 4.417493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1548511 2.3461391 1.3570503</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-9.90899 -9.90609 -9.89981 -0.90787 -0.80285 -0.75130 -0.67702 -0.65079 -0.58938 -0.54146 -0.48195 -0.44991 -0.43581 -0.41727 -0.41602 -0.39777 -0.36263 -0.34543 -0.34188 -0.32428 -0.27558 -0.25995 -0.18081 -0.16618</array>
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   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">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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="96">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="96">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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="96">1.15913 0.83113 0.82686 0.67684 0.97527 0.97239 1.15425 0.06258 0.03852 0.40377 1.15965 0.83057 0.87128 0.75773 1.12552 0.91348 0.91833 0.36557 0.03701 0.37640 1.17441 0.81425 0.77569 0.27260 0.91850 0.83460 0.79491 0.14826 -0.02345 0.20267 1.17437 0.81418 0.76591 0.41875 0.88860 0.92790 0.79350 0.04923 0.11924 0.22209 1.17420 0.81439 0.73808 0.68851 0.80989 0.92126 0.97920 0.08755 0.16178 0.23625 1.17438 0.81409 0.75399 0.52501 0.89513 0.93820 0.78615 0.01490 0.17793 0.25431 1.17425 0.81425 0.74404 0.49500 0.93388 0.90889 0.82652 0.06945 0.01565 0.26475 1.17441 0.81412 0.76125 0.47323 0.95861 0.91800 0.74435 0.11007 -0.03179 0.23833 0.52032 0.24030 0.51122 0.22990 0.51095 0.22878 0.51421 0.27495 0.51785 0.24715 0.51677 0.25169 0.52123 0.24764 0.51148 0.26059</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8630 -2.1026 0.0018</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8092</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.4903 -39.4254 -51.1767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7782 -0.0166 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1262 6.9388 -4.8126 6.7782 -0.0166 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.0667 6.6665 -0.0390 5.3412 -16.0567 0.0591 -2.5385 0.2235 0.0340 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-627.4095 -402.0999 -60.6378 29.2667 -0.2223 -5.6283 -0.1683 0.1064 0.0573 -187.1377 -123.0324 -100.3722 0.0529 -0.0660 -0.3741</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="-0.632431"
                                 y3="-0.631262"
                                 z3="0.000664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.694775"
                                 y3="1.46447"
                                 z3="-0.002857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5449"
                                 y3="0.800217"
                                 z3="-0.000816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.486107"
                                 y3="-1.445957"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.991931"
                                 y3="-1.208188"
                                 z3="0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.822696"
                                 y3="1.324096"
                                 z3="0.000544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.773041"
                                 y3="-0.932334"
                                 z3="-0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.934328"
                                 y3="0.499277"
                                 z3="0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.285304"
                                 y3="-2.52103"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.543333"
                                 y3="-0.86764"
                                 z3="-0.892353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.55249"
                                 y3="-0.842258"
                                 z3="0.877031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.920563"
                                 y3="-2.308232"
                                 z3="0.016029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.924525"
                                 y3="2.415272"
                                 z3="0.001003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.630919"
                                 y3="-1.607769"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.942026"
                                 y3="0.929795"
                                 z3="0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.539524"
                                 y3="2.490042"
                                 z3="-0.002209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0776</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.349613 0.000000 1.434154 1.327949 0.000000 1.383783 3.636872 2.471492 0.000000 1.476849 2.689128 2.475397 2.489418 0.000000 2.437380 2.521384 1.464503 2.790428 3.786104 0.000000 2.424240 4.215498 2.893887 1.385644 3.775064 2.448394 0.000000 2.804705 3.755263 2.497426 2.425135 4.281465 1.384215 1.440667 0.000000 2.100824 4.450273 3.423437 1.093665 2.628565 3.882498 2.176538 3.441153 0.000000 2.122475 2.636283 2.751422 3.210669 1.103203 4.114745 4.408082 4.766008 3.395808 0.000000 2.121124 2.613593 2.738386 3.219714 1.102989 4.105266 4.414509 4.764432 3.411776 1.769591 0.000000 2.114651 3.779499 3.399293 2.556527 1.102467 4.551870 3.941582 4.768913 2.216164 1.813369 1.813763 0.000000 3.421328 2.786535 2.183487 3.886040 4.651363 1.095917 3.453468 2.165812 4.977518 4.858151 4.844436 5.514186 0.000000 3.406320 5.305684 3.985501 2.150907 4.640086 3.444634 1.091864 2.219208 2.517132 5.302484 5.312583 4.605095 4.369971 0.000000 3.900467 4.667528 3.489333 3.416978 5.377257 2.155697 2.198647 1.095811 4.355039 5.841014 5.839337 5.842074 2.505384 2.556565 0.000000 3.250441 1.037257 1.960813 4.426655 3.725800 2.634297 4.762955 4.003848 5.332996 3.615801 3.592129 4.813415 2.465185 5.846764 4.745384 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3575553 2.2163564 1.3462907</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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2080 NPrTT= 10632 LenC2= 2047 LenP2D= 7773.</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= 96 RedAO= T EigKep= 2.08D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16.</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">-342.249527263786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.308735425569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059208161783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.374886883805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066151458236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.043540697646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.331346186159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.411869285536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368328587890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438225037947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026355752411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438575703066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350665119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438584126467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008423400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438588504084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004377618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438588949999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644669875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055719876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644739394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644713309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644788911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644794626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644794812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644794826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.438644794828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-342.438644795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.410674067898e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.499572170942e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.644314713120e+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=11817421.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47382 IEndB=       47382 NGot=   402653184 MDV=   391764307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   391764307 LenY=   391754650</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=   4656 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.32946528e-01 -8.27227820e-01 7.06225783e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">7 7 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">0.008119780 -0.000051944 0.000251781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045078336 -0.016248713 -0.000058387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034263597 0.046405325 0.000037719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028428080 -0.016563051 0.000022653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008069414 0.004232747 -0.000068181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028498888 -0.028650342 0.000015329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031692295 0.018280971 -0.000018402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033905099 -0.015101826 -0.000038597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002610788 -0.006750984 0.000014079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553242 0.003954329 -0.003254400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004346689 0.004280026 0.002995430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007097677 -0.003760351 0.000052453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004846064 0.007225863 0.000011826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002784580 -0.005799933 0.000004171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008505186 0.002982911 0.000004018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063286 0.005564971 0.000028509</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046405325</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015574859</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456569054897</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456643194999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074140101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456596563953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046631046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456658000300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061436347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456660186532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002186232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738337598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078151067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738345350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738403153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738465177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738474843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738475531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738475563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456738475564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-342.456738476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.407197572311e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.495876876282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.628282294505e+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=11817241.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47382 IEndB=       47382 NGot=   402653184 MDV=   391764307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   391764307 LenY=   391754650</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=   4656 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="96">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="96">-14.055776 -13.949645 -9.968205 -9.953955 -9.926809 -9.919390 -9.908646 -9.905935 -0.903283 -0.791334 -0.745590 -0.672225 -0.644345 -0.584394 -0.547697 -0.476053 -0.449409 -0.429813 -0.410153 -0.404237 -0.395522 -0.361839 -0.345975 -0.334558 -0.321703 -0.272866 -0.256337 -0.195590 -0.165239 -0.064949 -0.013384 0.074307 0.085169 0.093424 0.101640 0.117591 0.124493 0.132470 0.150341 0.164276 0.181214 0.204976 0.227790 0.228295 0.233323 0.247522 0.278641 0.285296 0.299858 0.324545 0.333751 0.335935 0.352890 0.363482 0.364430 0.377212 0.400892 0.412306 0.421564 0.429958 0.432483 0.489407 0.511526 0.556662 0.569436 0.605665 0.612643 0.623807 0.666041 0.675162 0.747724 0.854607 0.873309 0.888606 0.914714 0.947963 0.973852 0.997464 1.021377 1.071443 1.090209 1.108942 1.161264 1.209195 1.265340 1.375738 1.456279 1.521103 22.299431 22.482822 22.551765 22.554426 22.636722 22.724852 31.477438 31.571929</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="96">22.045922 22.048080 15.957965 15.956525 15.957225 15.956454 15.955187 15.955681 1.863154 1.930246 1.563631 1.735248 1.567853 1.504504 1.601543 1.180255 1.385770 1.465578 1.083554 1.315753 1.449443 1.192317 1.384311 1.058192 1.404337 1.210330 1.299141 1.778111 1.553569 1.535423 1.631000 1.415496 1.826526 1.237960 1.356733 1.276645 1.250906 1.328433 1.131618 0.798757 1.478919 1.609843 1.645083 1.527267 1.131916 1.193606 1.327879 1.296976 1.662420 1.402129 1.348583 2.279748 1.534754 1.527568 1.384169 2.317381 2.164703 1.482217 2.077315 1.885373 1.523542 2.229237 1.972361 3.062519 2.115861 1.757753 2.649283 2.295072 2.175374 2.866475 2.315369 2.955272 2.984814 2.912164 2.976353 2.720898 2.862403 2.884466 2.841783 2.511441 2.761302 2.737027 2.577593 2.752534 2.646103 3.145920 3.417734 3.994926 57.407840 57.404473 57.398397 57.394968 57.395728 57.385744 80.071644 80.067430</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.407197572311D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT211.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T17:31:59.000+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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.100740 -0.355528 0.087556 -0.173767 -0.611124 -0.334094 -0.246686 -0.160573 0.239378 0.258880 0.260274 0.210840 0.234999 0.231535 0.231124 0.227926</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="24">-9.91939 -9.90865 -9.90594 -0.90328 -0.79133 -0.74559 -0.67223 -0.64434 -0.58439 -0.54770 -0.47605 -0.44941 -0.42981 -0.41015 -0.40424 -0.39552 -0.36184 -0.34597 -0.33456 -0.32170 -0.27287 -0.25634 -0.19559 -0.16524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.06495 -0.01338 0.07431 0.08517 0.09342 0.10164 0.11759 0.12449 0.13247 0.15034 0.16428 0.18121 0.20498 0.22779 0.22830 0.23332 0.24752 0.27864 0.28530 0.29986 0.32454 0.33375 0.33594 0.35289 0.36348 0.36443 0.37721 0.40089 0.41231 0.42156 0.42996 0.43248 0.48941 0.51153 0.55666 0.56944 0.60567 0.61264 0.62381 0.66604 0.67516 0.74772 0.85461 0.87331 0.88861 0.91471 0.94796 0.97385 0.99746 1.02138 1.07144 1.09021 1.10894 1.16126 1.20919 1.26534 1.37574 1.45628 1.52110 22.29943 22.48282 22.55176 22.55443 22.63672 22.72485 31.47744 31.57193</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="96">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="96">-14.05578 -13.94965 -9.96821 -9.95396 -9.92681 -9.91939 -9.90865 -9.90594 -0.90328 -0.79133 -0.74559 -0.67223 -0.64434 -0.58439 -0.54770 -0.47605 -0.44941 -0.42981 -0.41015 -0.40424 -0.39552 -0.36184 -0.34597 -0.33456 -0.32170 -0.27287 -0.25634 -0.19559 -0.16524 -0.06495 -0.01338 0.07431 0.08517 0.09342 0.10164 0.11759 0.12449 0.13247 0.15034 0.16428 0.18121 0.20498 0.22779 0.22830 0.23332 0.24752 0.27864 0.28530 0.29986 0.32454 0.33375 0.33594 0.35289 0.36348 0.36443 0.37721 0.40089 0.41231 0.42156 0.42996 0.43248 0.48941 0.51153 0.55666 0.56944 0.60567 0.61264 0.62381 0.66604 0.67516 0.74772 0.85461 0.87331 0.88861 0.91471 0.94796 0.97385 0.99746 1.02138 1.07144 1.09021 1.10894 1.16126 1.20919 1.26534 1.37574 1.45628 1.52110 22.29943 22.48282 22.55176 22.55443 22.63672 22.72485 31.47744 31.57193</array>
                        <matrix cols="96"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="96">0.59304 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.10998 0.03590 0.03293 0.01283 0.02578 -0.01345 -0.03582 0.00826 -0.02384 0.02316 0.00006 -0.00704 -0.00339 0.00495 -0.00046 0.00004 0.00114 0.00002 0.00008 -0.01370 0.00002 0.00004 -0.00003 0.05383 0.00030 -0.02156 0.02955 0.03963 0.00816 0.02097 -0.01114 -0.00013 -0.01926 0.00836 -0.04035 0.00888 -0.02003 -0.00383 -0.01364 -0.00001 -0.03368 -0.01312 -0.00075 -0.03139 0.00153 -0.01248 0.00179 0.01104 0.01959 -0.00003 -0.00390 0.01525 -0.00095 -0.01886 -0.01756 0.00214 0.00020 0.00402 0.00264 0.00913 -0.00042 -0.01874 -0.00048 -0.00943 0.01183 -0.00830 -0.00316 -0.01080 -0.00504 0.01527 0.00858 -0.00091 -0.00608 0.02212 -0.02620 0.05172 -0.00015 -0.06884 0.06370 -0.09545 -0.00997 -0.00133 -0.00330 -0.00231 0.00256 0.00350 -1.67966 0.53079 0.44312 0.00005 0.00000 0.00001 0.00002 0.00005 0.00002 0.00001 -0.14104 0.04637 0.04263 0.01671 0.03343 -0.01753 -0.04682 0.01079 -0.03123 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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.118812 -0.386686 0.102430 -0.175595 -0.590690 -0.288885 -0.243910 -0.162429 0.236039 0.262819 0.264133 0.196676 0.222223 0.229809 0.231289 0.221590</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">6.91538887e-01 -6.83943556e-01 2.27194456e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7577 -1.7384 0.0058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4722</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.0694 -39.2412 -51.5827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7659 -0.0156 0.0084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7716 7.0566 -5.2850 4.7659 -0.0156 0.0084</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.2117 8.4787 0.0028 1.6947 -10.2456 0.0602 -3.3126 1.0686 0.0440 -0.0265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-657.0863 -384.7123 -61.5206 29.4164 -0.2264 -9.0701 -0.0432 -0.0308 0.1457 -180.2476 -130.2326 -97.0045 0.1351 -0.0696 2.5799</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">-342.4567385</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.979E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.507E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3171331,5.2463734,-3.9292403,3.5433668,-0.0115676,0.0062134</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H8N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6915389 -0.6839436 0.0022719</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="-0.63243111"
                        y3="-0.63126222"
                        z3="0.00066421">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000448914 -0.002202557 -0.000058857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000792230 -0.000117822 -0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000775313 0.000917756 0.000060561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001218070 0.001107783 0.000027633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000114811 0.000109646 -0.000004898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000400640 0.001336355 -0.000024384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000639217 0.000329500 0.000005899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000164722 -0.001160135 -0.000002037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000385538 -0.000076336 0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000165938 0.000002139 0.000005365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000158476 -0.000040176 0.000029270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003114 0.000221370 -0.000013753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000469489 -0.000321625 -0.000002600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000244219 -0.000063341 -0.000003151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000183170 0.000255725 0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000038030 -0.000298282 -0.000021911</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.69477521"
                        y3="1.46446975"
                        z3="-0.00285698"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.54489958"
                        y3="0.80021723"
                        z3="-0.00081562"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4861066"
                        y3="-1.44595733"
                        z3="0.00008361"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9919306"
                        y3="-1.20818758"
                        z3="0.00041719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.82269638"
                        y3="1.32409635"
                        z3="0.00054392"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.77304096"
                        y3="-0.93233361"
                        z3="-0.00020941"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.93432806"
                        y3="0.4992767"
                        z3="0.00035442"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.28530423"
                        y3="-2.52103"
                        z3="0.00018454"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.54333254"
                        y3="-0.86763983"
                        z3="-0.89235342"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.55249027"
                        y3="-0.84225782"
                        z3="0.87703139"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.92056308"
                        y3="-2.30823188"
                        z3="0.0160293"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9245252"
                        y3="2.41527208"
                        z3="0.00100271"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.63091867"
                        y3="-1.60776943"
                        z3="-0.00035345"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.94202588"
                        y3="0.92979524"
                        z3="0.00068647"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.53952357"
                        y3="2.49004235"
                        z3="-0.0022089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0776</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138111</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-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">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H8N2)]</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="-0.63243"
                        y3="-0.63126"
                        z3="0.00066"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.69478"
                        y3="1.46447"
                        z3="-0.00286"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5449"
                        y3="0.80022"
                        z3="-0.00082"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.48611"
                        y3="-1.44596"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.99193"
                        y3="-1.20819"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8227"
                        y3="1.3241"
                        z3="0.00054"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.77304"
                        y3="-0.93233"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.93433"
                        y3="0.49928"
                        z3="0.00035"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.2853"
                        y3="-2.52103"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.54333"
                        y3="-0.86764"
                        z3="-0.89235"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.55249"
                        y3="-0.84226"
                        z3="0.87703"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.92056"
                        y3="-2.30823"
                        z3="0.01603"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.92453"
                        y3="2.41527"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.63092"
                        y3="-1.60777"
                        z3="-0.00035"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.94203"
                        y3="0.9298"
                        z3="0.00069"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.53952"
                        y3="2.49004"
                        z3="-0.00221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0776</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/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;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-9285.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=000138111-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138111</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">14 14 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="16">14.0030740 14.0030740 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="16">2 2 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="16">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">0.002201 0.000550 0.025572 0.007100</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.586525e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">349.8721556586</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">29</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="-0.632431"
                                 y3="-0.631262"
                                 z3="0.000664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.694775"
                                 y3="1.46447"
                                 z3="-0.002857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5449"
                                 y3="0.800217"
                                 z3="-0.000816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.486107"
                                 y3="-1.445957"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.991931"
                                 y3="-1.208188"
                                 z3="0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.822696"
                                 y3="1.324096"
                                 z3="0.000544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.773041"
                                 y3="-0.932334"
                                 z3="-0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.934328"
                                 y3="0.499277"
                                 z3="0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.285304"
                                 y3="-2.52103"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.543333"
                                 y3="-0.86764"
                                 z3="-0.892353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.55249"
                                 y3="-0.842258"
                                 z3="0.877031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.920563"
                                 y3="-2.308232"
                                 z3="0.016029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.924525"
                                 y3="2.415272"
                                 z3="0.001003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.630919"
                                 y3="-1.607769"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.942026"
                                 y3="0.929795"
                                 z3="0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.539524"
                                 y3="2.490042"
                                 z3="-0.002209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0776</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.349613 0.000000 1.434153 1.327949 0.000000 1.383783 3.636872 2.471492 0.000000 1.476849 2.689129 2.475397 2.489419 0.000000 2.437380 2.521384 1.464503 2.790428 3.786105 0.000000 2.424240 4.215498 2.893887 1.385643 3.775064 2.448394 0.000000 2.804705 3.755262 2.497426 2.425135 4.281465 1.384215 1.440668 0.000000 2.100824 4.450273 3.423437 1.093665 2.628565 3.882497 2.176538 3.441153 0.000000 2.122475 2.636284 2.751421 3.210670 1.103202 4.114745 4.408082 4.766008 3.395808 0.000000 2.121124 2.613594 2.738386 3.219714 1.102988 4.105265 4.414508 4.764432 3.411775 1.769590 0.000000 2.114651 3.779500 3.399292 2.556528 1.102467 4.551870 3.941582 4.768914 2.216164 1.813369 1.813763 0.000000 3.421327 2.786534 2.183487 3.886039 4.651363 1.095917 3.453469 2.165811 4.977518 4.858151 4.844436 5.514185 0.000000 3.406321 5.305684 3.985502 2.150907 4.640087 3.444634 1.091864 2.219208 2.517132 5.302484 5.312583 4.605096 4.369970 0.000000 3.900467 4.667528 3.489333 3.416978 5.377258 2.155698 2.198648 1.095811 4.355039 5.841015 5.839337 5.842074 2.505385 2.556564 0.000000 3.250441 1.037257 1.960813 4.426655 3.725800 2.634297 4.762956 4.003848 5.332996 3.615801 3.592128 4.813414 2.465185 5.846764 4.745384 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H8N2</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="0.581565"
                                 y3="-0.588337"
                                 z3="-0.000805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.629358"
                                 y3="1.51471"
                                 z3="0.001492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.484114"
                                 y3="0.842502"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.531298"
                                 y3="-1.410765"
                                 z3="0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.945032"
                                 y3="-1.155826"
                                 z3="-0.000714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.88708"
                                 y3="1.356888"
                                 z3="-0.001098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.821762"
                                 y3="-0.906075"
                                 z3="0.000915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.992968"
                                 y3="0.524384"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.323048"
                                 y3="-2.48442"
                                 z3="0.000765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.494323"
                                 y3="-0.811075"
                                 z3="0.891744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.502782"
                                 y3="-0.7864"
                                 z3="-0.877653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.881286"
                                 y3="-2.256344"
                                 z3="-0.015829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.996471"
                                 y3="2.447332"
                                 z3="-0.001999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.674937"
                                 y3="-1.587439"
                                 z3="0.001607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.003626"
                                 y3="0.947906"
                                 z3="-0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.467002"
                                 y3="2.539181"
                                 z3="0.000446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0776</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3575554 2.2163562 1.3462906</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= 2080 NPrTT= 10632 LenC2= 2047 LenP2D= 7773.</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= 96 RedAO= T EigKep= 2.08D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16.</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">-342.282147084104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.333600522113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051453438009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.389086777876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055486255762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.085583025549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.303503752326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.434454411423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.348871385874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.455997575703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021543164279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456631484783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633909080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456647898581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016413798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456655983532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008084952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456656727771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000744239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456736873720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080145949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456736897499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456736926237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456736997813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456737006488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456737006702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456737006725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.456737006728</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">-342.456737007</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.407197673100e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.495876895986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.628282360106e+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=11817401.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47542 IEndB=       47542 NGot=   402653184 MDV=   391764147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   391764147 LenY=   391754490</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=   4656 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 402652924 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=11812733.</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= 4656 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 3.81D-15 1.96D-09 XBig12= 2.57D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 7.41D+01 1.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 4.39D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 1.08D-04 1.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 1.48D-08 2.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 2.78D-12 2.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.81D-15 1.96D-09 XBig12= 5.07D-16 3.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 225 with 51 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 77.50 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">103.246 8.305 92.207 0.041 -0.032 37.060</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">222.637 38.853 194.543 0.079 -0.064 54.097</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">PT273.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T17:34:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-14.05578 -13.94965 -9.96820 -9.95395 -9.92681 -9.91939 -9.90865 -9.90594 -0.90328 -0.79133 -0.74559 -0.67223 -0.64434 -0.58439 -0.54770 -0.47605 -0.44941 -0.42981 -0.41015 -0.40424 -0.39552 -0.36184 -0.34598 -0.33456 -0.32170 -0.27287 -0.25634 -0.19559 -0.16524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.06495 -0.01338 0.07431 0.08517 0.09342 0.10164 0.11759 0.12449 0.13247 0.15034 0.16427 0.18121 0.20498 0.22779 0.22829 0.23332 0.24752 0.27864 0.28529 0.29986 0.32455 0.33375 0.33593 0.35289 0.36348 0.36443 0.37721 0.40089 0.41231 0.42157 0.42996 0.43248 0.48941 0.51152 0.55666 0.56944 0.60567 0.61265 0.62381 0.66604 0.67516 0.74772 0.85461 0.87331 0.88861 0.91471 0.94796 0.97385 0.99747 1.02138 1.07144 1.09021 1.10894 1.16126 1.20920 1.26534 1.37574 1.45628 1.52110 22.29943 22.48282 22.55177 22.55443 22.63672 22.72485 31.47744 31.57193</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.118789 -0.386689 0.102420 -0.175609 -0.590699 -0.288878 -0.243901 -0.162438 0.236036 0.262821 0.264136 0.196677 0.222222 0.229809 0.231291 0.221591</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.118789 -0.165098 0.102420 0.060428 0.132935 -0.066655 -0.014092 0.068852</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">-6.86779159e-01 -6.88716549e-01 -1.77017695e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.03245961e+02 8.30490512e+00 9.22071071e+01 4.09274977e-02 -3.23752070e-02 3.70596659e+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">-15.9058 0.0005 0.0008 0.0009 10.8179 15.0152 123.2473 154.0488 222.7958</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">123.2418 154.0470 222.7951 350.7959 400.6078 440.2336 512.2172 531.3860 588.4183 705.5706 732.5620 736.0988 757.7596 827.3549 855.7692 919.5712 971.1155 1003.8076 1032.3669 1067.8302 1121.0813 1153.7629 1166.1399 1184.5299 1305.9486 1350.0244 1376.8688 1424.2409 1435.7401 1451.0105 1489.0243 1521.6441 1576.4626 1642.4102 2999.5394 3089.9706 3114.8267 3131.2840 3154.8160 3161.5404 3193.5843 3374.9052</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">2.0690 1.3665 3.3075 3.0570 3.1217 3.7383 2.8355 5.0737 6.6352 2.5106 4.3804 1.5121 1.1637 1.4666 5.4295 1.3302 1.3035 2.3460 1.9781 1.4662 1.3307 1.6754 1.0770 2.1525 1.5846 2.4241 1.9902 1.3541 1.0421 1.7190 1.2299 5.8046 4.9848 6.1632 1.0324 1.1004 1.1037 1.0864 1.0962 1.0902 1.1000 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0185 0.0191 0.0967 0.2216 0.2952 0.4269 0.4383 0.8441 1.3536 0.7364 1.3850 0.4827 0.3937 0.5915 2.3427 0.6627 0.7243 1.3928 1.2421 0.9850 0.9854 1.3140 0.8629 1.7794 1.5923 2.6031 2.2230 1.6183 1.2656 2.1324 1.6066 7.9186 7.2991 9.7953 5.4726 6.1904 6.3088 6.2759 6.4281 6.4204 6.6098 7.2203</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">3.6986 1.9690 2.9235 8.1555 16.6825 1.1479 5.7277 13.6579 0.8252 0.7302 9.7047 14.1385 132.1107 27.7051 8.2639 0.2197 0.3513 12.3324 23.3138 127.8536 1.6217 11.3523 3.4262 22.2192 37.2389 30.9314 2.1280 0.5536 12.8808 22.7758 13.8902 55.5989 146.4888 173.4296 36.4154 12.9980 11.8197 7.2251 16.9636 8.7265 9.5613 11.7690</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.17 -0.07 -0.40 0.08 0.07 0.39 0.09 0.00 0.01 -0.61 0.00 0.00 -0.29 0.00 0.00 0.23 0.00 0.00 -0.14 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.08 -0.23 -0.40 0.41 0.23 0.39 0.42 0.00 0.00 -0.39 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 -0.14 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 0.18 0.19 -0.29 -0.14 -0.19 0.29 -0.13 0.00 0.00 -0.48 0.00 0.00 0.15 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 -0.27 0.07 0.03 0.00 -0.09 0.24 0.00 0.04 0.05 0.00 0.05 0.05 0.00 -0.05 -0.29 0.00 -0.01 -0.02 0.00 0.04 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 0.00 0.04 -0.48 0.01 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                  <atom elementType="H"
                        id="a10"
                        x3="-2.543333"
                        y3="-0.86764"
                        z3="-0.892353"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.55249"
                        y3="-0.842258"
                        z3="0.877031"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.920563"
                        y3="-2.308232"
                        z3="0.016029"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.924525"
                        y3="2.415272"
                        z3="0.001003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.630919"
                        y3="-1.607769"
                        z3="-0.000353"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.942026"
                        y3="0.929795"
                        z3="0.000686"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.539524"
                        y3="2.490042"
                        z3="-0.002209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0776</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:16NN2C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s1;s1;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
