<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.75452"
                        y3="2.20558"
                        z3="-0.00041"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.75458"
                        y3="-2.2054"
                        z3="-0.00019"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.75451"
                        y3="2.20548"
                        z3="-0.00069"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.75446"
                        y3="-2.20551"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00004"
                        y3="-1.11436"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00001"
                        y3="1.11444"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05984"
                        y3="0.00005"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.05979"
                        y3="0.00002"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00012"
                        y3="-1.95515"
                        z3="-1.26514"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00001"
                        y3="-1.95506"
                        z3="1.26433"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00006"
                        y3="1.95509"
                        z3="-1.26535"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00007"
                        y3="1.95527"
                        z3="1.26413"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.39691"
                        y3="0.00007"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.39686"
                        y3="0.0000"
                        z3="-0.00058"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.15605"
                        y3="1.21725"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.15609"
                        y3="-1.21709"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.15603"
                        y3="1.21716"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.1560"
                        y3="-1.21718"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00024"
                        y3="-1.34601"
                        z3="-2.17763"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.88295"
                        y3="-2.60955"
                        z3="-1.31134"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.88278"
                        y3="-2.60946"
                        z3="-1.31151"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88283"
                        y3="-2.60947"
                        z3="1.31058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.88289"
                        y3="-2.60935"
                        z3="1.31074"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00014"
                        y3="-1.34585"
                        z3="2.17678"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.8828"
                        y3="2.60944"
                        z3="-1.31173"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.88293"
                        y3="2.60944"
                        z3="-1.31166"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0001"
                        y3="1.34585"
                        z3="-2.17777"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.00007"
                        y3="1.34616"
                        z3="2.17664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.88277"
                        y3="2.60966"
                        z3="1.31042"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.88296"
                        y3="2.60959"
                        z3="1.31036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
               </bondArray>
               <formula concise="C14H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1765999999999</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/C14H12N4/c1-13(2)11(9(5-15)6-16)14(3,4)12(13)10(7-17)8-18/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,16,17,18,13,14,7,8,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30N1N1N1N1CCC3C3CCCCC3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s5;s5;s6;s6;s7;s8;s1s13;s2s13;s3s14;s4s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16150.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=000266887.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266887</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 5 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 16 17 18 7 8 9 10 7 8 11 12 13 14 19 20 21 22 23 24 25 26 27 28 29 30 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.1554 1.1554 1.1554 1.1554 1.5379 1.5379 1.5187 1.5187 1.5379 1.5379 1.5187 1.5187 1.3371 1.3371 1.0971 1.0999 1.0999 1.0999 1.0999 1.0971 1.0999 1.0999 1.0971 1.0971 1.0999 1.0999 1.4345 1.4345 1.4345 1.4345</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 7 8 8 9 7 7 7 8 8 11 5 5 6 5 5 6 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 7 7 15 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 9 10 9 10 10 8 11 12 11 12 12 6 13 13 6 14 14 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">87.1237 113.6501 113.6506 113.6501 113.6506 112.7716 87.1237 113.6501 113.6506 113.6501 113.6506 112.7717 92.8763 133.5619 133.5618 92.8763 133.5619 133.5618 112.6582 111.371 111.371 107.1766 107.1767 106.7733 111.3711 111.3711 112.6582 106.7733 107.1765 107.1766 111.371 111.371 112.6581 106.7733 107.1767 107.1766 112.6582 111.3711 111.3711 107.1765 107.1766 106.7732 121.9522 121.9521 116.0957 121.9522 121.9521 116.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">1 2 3 4 1 2 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">15 16 17 18 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">13 13 14 14 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">11 9 11 9 11 9 11 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3018</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">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="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3017</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3007</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3016</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3007</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6996</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6995</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3014</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 8 8 11 11 12 12 7 7 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 5 5 6 6 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 13 6 13 6 13 6 14 6 14 6 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 13 5 13 5 13 5 14 5 14 5 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 17 18 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.001 179.9994 114.6116 -65.388 -114.6142 65.3862 0.001 -179.9987 -114.6116 65.3887 114.6142 -65.3855 -48.7872 71.677 -169.2515 48.7968 169.261 -71.6675 -179.9952 -59.531 59.5405 169.2603 -71.6681 48.7962 71.6758 -169.2526 -48.7883 -59.532 59.5397 -179.996 0.001 -179.9994 -114.6116 65.388 114.6141 -65.3863 -0.001 179.9987 114.6116 -65.3887 -114.6141 65.3856 169.2574 -71.6711 48.7931 71.6734 -169.2551 -48.7909 -59.5346 59.5369 -179.9989 -48.7905 71.6736 -169.2548 48.7939 169.2581 -71.6704 -179.9983 -59.5342 59.5374 179.9988 0.0008 -0.0007 -179.9987 179.9982 0.0015 -0.0014 -179.9982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 8101 LenP2D= 27563.</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= 204 RedAO= T EigKep= 1.01D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 8 out of a maximum of 164</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00266 0.00519 0.00519 0.00519 0.00519 0.00885 0.01282 0.01632 0.01632 0.01632 0.01632 0.01632 0.01632 0.02919 0.02921 0.02921 0.02921 0.03396 0.03396 0.05350 0.05595 0.05595 0.05595 0.05595 0.05825 0.05847 0.05848 0.05848 0.06576 0.07346 0.08131 0.08138 0.09220 0.09667 0.09910 0.13526 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16033 0.18499 0.22660 0.22823 0.25000 0.25000 0.25000 0.25000 0.25000 0.27638 0.27734 0.28707 0.30259 0.30493 0.30494 0.30496 0.33694 0.33694 0.33694 0.33694 0.33694 0.33694 0.33694 0.33802 0.34002 0.34002 0.34002 0.34246 0.40348 0.40348 0.40348 0.40725 0.57317 0.57866 1.08064 1.30848 1.30848 1.30848</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="4">RFO step: Lambda= 0.00000000D+00.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00019646 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.25921 2.25921 2.25921 2.25921 2.91810 2.91810 2.93663 2.93663 2.91810 2.91810 2.93663 2.93663 2.58891 2.58891 2.08576 2.08605 2.08605 2.08605 2.08605 2.08576 2.08605 2.08605 2.08576 2.08576 2.08605 2.08605 2.72640 2.72640 2.72640 2.72640 1.50070 1.99926 1.99925 1.99925 1.99925 1.93343 1.50070 1.99926 1.99925 1.99926 1.99925 1.93343 1.64089 2.32115 2.32115 1.64089 2.32115 2.32115 1.95360 1.91492 1.91492 1.89383 1.89383 1.89154 1.91492 1.91492 1.95360 1.89154 1.89383 1.89383 1.91492 1.91492 1.95360 1.89154 1.89383 1.89383 1.95360 1.91492 1.91492 1.89383 1.89383 1.89154 2.11731 2.11731 2.04856 2.11731 2.11731 2.04856 3.12644 3.12644 3.12645 3.12644 3.14803 3.13515 3.13515 3.14802 -0.00005 3.14155 2.01061 -1.13098 -2.01070 1.13090 0.00005 -3.14156 -2.01061 1.13097 2.01070 -1.13090 -0.84754 1.25593 -2.95101 0.84755 2.95102 -1.25592 -3.14159 -1.03812 1.03813 2.95102 -1.25592 0.84755 1.25593 -2.95101 -0.84754 -1.03812 1.03813 -3.14159 0.00005 -3.14155 -2.01061 1.13098 2.01070 -1.13090 -0.00005 3.14156 2.01061 -1.13097 -2.01070 1.13091 2.95101 -1.25593 0.84754 1.25592 -2.95102 -0.84755 -1.03812 1.03812 3.14159 -0.84755 1.25592 -2.95102 0.84754 2.95101 -1.25593 3.14159 -1.03812 1.03812 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00007 -0.00004 -0.00004 0.00007 0.00001 -0.00001 -0.00004 0.00004 0.00004 -0.00001 0.00003 0.00008 0.00016 0.00012 0.00017 0.00013 0.00014 0.00010 -0.00016 -0.00013 -0.00017 -0.00014 -0.00014 -0.00010 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00016 -0.00012 -0.00017 -0.00013 -0.00014 -0.00010 0.00016 0.00013 0.00017 0.00014 0.00014 0.00010 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00004 0.00007 -0.00004 -0.00004 0.00007 -0.00001 -0.00002 -0.00005 0.00002 0.00004 -0.00002 0.00002 0.00009 0.00016 0.00012 0.00017 0.00013 0.00014 0.00010 -0.00016 -0.00012 -0.00017 -0.00013 -0.00014 -0.00010 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00012 -0.00017 -0.00013 -0.00014 -0.00010 0.00016 0.00012 0.00017 0.00013 0.00014 0.00010 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.25921 2.25921 2.25921 2.25921 2.91810 2.91810 2.93661 2.93661 2.91810 2.91810 2.93661 2.93661 2.58894 2.58894 2.08578 2.08606 2.08606 2.08606 2.08606 2.08578 2.08606 2.08606 2.08578 2.08578 2.08606 2.08606 2.72639 2.72639 2.72639 2.72639 1.50070 1.99926 1.99927 1.99926 1.99927 1.93339 1.50070 1.99926 1.99927 1.99926 1.99927 1.93339 1.64089 2.32115 2.32115 1.64089 2.32115 2.32115 1.95363 1.91493 1.91493 1.89381 1.89381 1.89153 1.91494 1.91494 1.95363 1.89153 1.89381 1.89381 1.91493 1.91493 1.95363 1.89153 1.89381 1.89381 1.95363 1.91494 1.91494 1.89381 1.89381 1.89153 2.11728 2.11728 2.04863 2.11728 2.11728 2.04863 3.12643 3.12642 3.12640 3.12646 3.14807 3.13514 3.13517 3.14810 0.00011 -3.14151 2.01077 -1.13085 -2.01056 1.13100 -0.00011 3.14150 -2.01077 1.13084 2.01056 -1.13100 -0.84754 1.25592 -2.95101 0.84755 2.95102 -1.25592 -3.14159 -1.03812 1.03813 2.95103 -1.25591 0.84756 1.25592 -2.95102 -0.84755 -1.03812 1.03813 -3.14159 -0.00011 3.14151 -2.01078 1.13085 2.01056 -1.13100 0.00011 -3.14150 2.01078 -1.13084 -2.01056 1.13101 2.95101 -1.25592 0.84755 1.25592 -2.95102 -0.84755 -1.03813 1.03812 3.14159 -0.84756 1.25591 -2.95102 0.84755 2.95102 -1.25591 3.14159 -1.03813 1.03812 -3.14158 0.00002 -0.00003 3.14157 3.14158 -0.00003 0.00002 -3.14158</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">0.000016 0.000003 0.000688 0.000196</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">-4.488410e-09</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 5 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 16 17 18 7 8 9 10 7 8 11 12 13 14 19 20 21 22 23 24 25 26 27 28 29 30 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.1955 1.1955 1.1955 1.1955 1.5442 1.5442 1.554 1.554 1.5442 1.5442 1.554 1.554 1.37 1.37 1.1037 1.1039 1.1039 1.1039 1.1039 1.1037 1.1039 1.1039 1.1037 1.1037 1.1039 1.1039 1.4427 1.4427 1.4427 1.4427</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 7 8 8 9 7 7 7 8 8 11 5 5 6 5 5 6 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 7 7 15 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 9 10 9 10 10 8 11 12 11 12 12 6 13 13 6 14 14 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">85.9837 114.5489 114.5488 114.5488 114.5489 110.7773 85.9837 114.549 114.5487 114.5489 114.5488 110.7773 94.0163 132.9919 132.9918 94.0163 132.9918 132.9919 111.9332 109.7167 109.7166 108.5086 108.5086 108.3772 109.7166 109.7166 111.9332 108.3772 108.5086 108.5086 109.7166 109.7166 111.9332 108.3772 108.5086 108.5086 111.9332 109.7166 109.7166 108.5086 108.5086 108.3773 121.3131 121.3131 117.3738 121.3131 121.3131 117.3738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 2 3 4 1 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">15 16 17 18 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="7">13 13 14 14 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="7">11 9 11 9 11 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="7">-1 -1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1318</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.132</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1323</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1316</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3686</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6311</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6309</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 8 8 11 11 12 12 7 7 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 5 5 6 6 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">6 13 6 13 6 13 6 14 6 14 6 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 13 5 13 5 13 5 14 5 14 5 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 17 18 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.0026 -180.0023 115.1993 -64.8003 -115.2047 64.7957 0.0026 180.002 -115.1994 64.7999 115.2046 -64.7961 -48.5605 71.9595 -169.0804 48.561 169.081 -71.9589 -179.9997 -59.4797 59.4803 169.081 -71.9589 48.561 71.9595 -169.0805 -48.5605 -59.4797 59.4803 -179.9997 0.0026 180.0023 -115.1994 64.8002 115.2046 -64.7958 -0.0026 -180.002 115.1995 -64.7998 -115.2045 64.7962 169.0807 -71.9593 48.5607 71.9591 -169.0809 -48.5609 -59.4801 59.4799 179.9999 -48.5608 71.9592 -169.0808 48.5606 169.0806 -71.9594 179.9999 -59.4801 59.4799 -180.0002 -0.0004 0.0002 180.0001 180.0003 0.0007 -0.0006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.754519"
                                 y3="2.20558"
                                 z3="-0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.754581"
                                 y3="-2.2054"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.754514"
                                 y3="2.205482"
                                 z3="-0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.75446"
                                 y3="-2.205511"
                                 z3="-0.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.000042"
                                 y3="-1.114362"
                                 z3="-0.000431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.00001"
                                 y3="1.114435"
                                 z3="-0.000549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.059839"
                                 y3="0.000051"
                                 z3="-0.000423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.059787"
                                 y3="0.000021"
                                 z3="-0.00053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000118"
                                 y3="-1.955148"
                                 z3="-1.265142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.00001"
                                 y3="-1.955059"
                                 z3="1.264335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000062"
                                 y3="1.955088"
                                 z3="-1.265349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000066"
                                 y3="1.955265"
                                 z3="1.264129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.39691"
                                 y3="0.000071"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.396858"
                                 y3="0.000003"
                                 z3="-0.000576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.156051"
                                 y3="1.217249"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.156086"
                                 y3="-1.217086"
                                 z3="-0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.156034"
                                 y3="1.217159"
                                 z3="-0.000633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.155999"
                                 y3="-1.217175"
                                 z3="-0.000503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.00024"
                                 y3="-1.346005"
                                 z3="-2.177628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.882949"
                                 y3="-2.609552"
                                 z3="-1.311336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.882776"
                                 y3="-2.609456"
                                 z3="-1.311506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.882831"
                                 y3="-2.609474"
                                 z3="1.310583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.882894"
                                 y3="-2.60935"
                                 z3="1.310739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.000135"
                                 y3="-1.345852"
                                 z3="2.17678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.882797"
                                 y3="2.609441"
                                 z3="-1.311732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.882928"
                                 y3="2.609437"
                                 z3="-1.311662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.000097"
                                 y3="1.345848"
                                 z3="-2.17777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.000074"
                                 y3="1.346155"
                                 z3="2.176638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.88277"
                                 y3="2.609657"
                                 z3="1.310417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.882955"
                                 y3="2.60959"
                                 z3="1.310355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1765999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4/c1-13(2)11(9(5-15)6-16)14(3,4)12(13)10(7-17)8-18/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,16,17,18,13,14,7,8,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30N1N1N1N1CCC3C3CCCCC3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s5;s5;s6;s6;s7;s8;s1s13;s2s13;s3s14;s4s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.16038 0.82960 0.94988 0.75425 0.88536 1.01892 0.82898 0.17741 0.15389 0.20673 1.16038 0.82960 0.94988 0.75425 0.88537 1.01891 0.82898 0.17741 0.15389 0.20673 1.16038 0.82960 0.94988 0.75425 0.88537 1.01891 0.82898 0.17741 0.15389 0.20673 1.16038 0.82960 0.94988 0.75425 0.88536 1.01892 0.82898 0.17741 0.15389 0.20673 1.17432 0.81373 0.72902 0.54778 0.82317 0.87820 0.90197 0.12569 -0.06405 0.00980 1.17432 0.81373 0.72902 0.54778 0.82317 0.87820 0.90197 0.12569 -0.06405 0.00980 1.17452 0.81351 0.76204 0.47312 0.92909 0.91085 0.68915 -0.12190 -0.06963 0.16439 1.17452 0.81351 0.76204 0.47312 0.92909 0.91085 0.68915 -0.12190 -0.06963 0.16439 1.17419 0.81422 0.72317 0.73012 0.94889 0.90879 0.87545 0.23592 0.18911 0.13745 1.17419 0.81422 0.72317 0.73012 0.94889 0.90880 0.87544 0.23592 0.18912 0.13744 1.17419 0.81422 0.72317 0.73012 0.94889 0.90880 0.87544 0.23592 0.18912 0.13744 1.17419 0.81422 0.72317 0.73012 0.94889 0.90879 0.87545 0.23592 0.18911 0.13745 1.17413 0.81398 0.73973 0.43355 0.93868 0.86003 0.89856 -0.13127 -0.06586 0.21427 1.17413 0.81398 0.73973 0.43355 0.93868 0.86003 0.89856 -0.13127 -0.06586 0.21427 1.17449 0.81348 0.77641 0.31838 0.85156 0.91559 0.81124 0.22483 0.18165 0.20103 1.17449 0.81348 0.77641 0.31839 0.85157 0.91559 0.81124 0.22483 0.18165 0.20103 1.17449 0.81348 0.77641 0.31838 0.85157 0.91559 0.81124 0.22483 0.18165 0.20103 1.17449 0.81348 0.77641 0.31839 0.85156 0.91559 0.81123 0.22483 0.18165 0.20103 0.51266 0.25960 0.50879 0.23425 0.50879 0.23425 0.50879 0.23425 0.50879 0.23425 0.51266 0.25960 0.50879 0.23425 0.50879 0.23425 0.51266 0.25960 0.51266 0.25960 0.50879 0.23425 0.50879 0.23425</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0002</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.9924 -121.3066 -98.9266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 -0.0016 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.5838 2.1019 24.4819 -0.0004 -0.0016 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0132 -0.0135 0.1387 -0.0030 -0.0054 0.0676 -0.0027 -0.0036 0.0552 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4598.0172 -1898.5064 -424.2290 -0.0079 -0.0856 -0.0311 0.0454 -0.0606 0.0342 -1369.2417 -691.5033 -352.8892 0.0370 -0.0345 -0.0048</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.777311"
                                 y3="2.2641"
                                 z3="-0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.777375"
                                 y3="-2.263921"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.777326"
                                 y3="2.263992"
                                 z3="-0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.777255"
                                 y3="-2.264027"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.000042"
                                 y3="-1.129463"
                                 z3="-0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.000011"
                                 y3="1.129537"
                                 z3="-0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.053003"
                                 y3="0.000051"
                                 z3="-0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.052949"
                                 y3="0.000023"
                                 z3="-0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000107"
                                 y3="-2.012172"
                                 z3="-1.279395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000002"
                                 y3="-2.012114"
                                 z3="1.278556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000052"
                                 y3="2.012111"
                                 z3="-1.279609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000053"
                                 y3="2.012322"
                                 z3="1.278342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.422996"
                                 y3="0.00007"
                                 z3="-0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.422942"
                                 y3="0.000003"
                                 z3="-0.000532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.172796"
                                 y3="1.232678"
                                 z3="-0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.172831"
                                 y3="-1.232517"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.172777"
                                 y3="1.23259"
                                 z3="-0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.172742"
                                 y3="-1.232605"
                                 z3="-0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.000141"
                                 y3="-1.403716"
                                 z3="-2.20027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.895312"
                                 y3="-2.658037"
                                 z3="-1.286095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.895086"
                                 y3="-2.658053"
                                 z3="-1.286173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.895186"
                                 y3="-2.658003"
                                 z3="1.285284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.895212"
                                 y3="-2.657971"
                                 z3="1.285363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.00005"
                                 y3="-1.403618"
                                 z3="2.199405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.895157"
                                 y3="2.65797"
                                 z3="-1.286454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.895241"
                                 y3="2.657998"
                                 z3="-1.286379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.000099"
                                 y3="1.403559"
                                 z3="-2.200421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.000084"
                                 y3="1.403923"
                                 z3="2.199254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.895138"
                                 y3="2.658206"
                                 z3="1.285079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.89526"
                                 y3="2.658185"
                                 z3="1.285004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1765999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4/c1-13(2)11(9(5-15)6-16)14(3,4)12(13)10(7-17)8-18/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,16,17,18,13,14,7,8,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30N1N1N1N1CCC3C3CCCCC3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s5;s5;s6;s6;s7;s8;s1s13;s2s13;s3s14;s4s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.528021 0.000000 7.554636 8.807695 0.000000 8.807690 7.554631 4.528020 0.000000 5.077797 3.944013 5.077799 3.944010 0.000000 3.944011 5.077798 3.944016 5.077797 2.259000 0.000000 3.542283 3.542284 5.334557 5.334552 1.544192 1.544192 0.000000 5.334553 5.334555 3.542285 3.542283 1.544192 1.544192 2.105952 0.000000 5.847195 3.995962 5.847196 3.995947 1.553996 3.392013 2.606417 2.606416 0.000000 5.847197 3.995866 5.847198 3.995871 1.553996 3.392066 2.606415 2.606417 2.557951 0.000000 3.995955 5.847200 3.995960 5.847192 3.392015 1.553996 2.606418 2.606417 4.024283 4.768501 0.000000 3.995867 5.847192 3.995874 5.847199 3.392064 1.553995 2.606414 2.606415 4.768498 4.024437 2.557951 0.000000 2.638181 2.638181 6.600707 6.600701 2.673303 2.673303 1.369993 3.475945 3.399344 3.399311 3.399345 3.399310 0.000000 6.600702 6.600704 2.638181 2.638181 2.673303 2.673303 3.475945 1.369993 3.399339 3.399315 3.399341 3.399314 4.845938 0.000000 1.195520 3.548482 7.026222 7.780113 3.955512 3.174460 2.452120 4.401859 4.714977 4.714961 3.508613 3.508536 1.442748 5.729902 0.000000 3.548482 1.195520 7.780118 7.026216 3.174461 3.955512 2.452120 4.401859 3.508615 3.508537 4.714979 4.714959 1.442748 5.729902 2.465195 0.000000 7.026218 7.780116 1.195520 3.548483 3.955512 3.174462 4.401860 2.452120 4.714973 4.714965 3.508609 3.508543 5.729902 1.442748 6.345573 6.807605 0.000000 7.780114 7.026218 3.548480 1.195520 3.174460 3.955512 4.401859 2.452120 3.508609 3.508540 4.714976 4.714963 5.729902 1.442748 6.807604 6.345573 2.465195 0.000000 5.706091 4.455127 5.706099 4.455117 2.216860 3.355010 2.813969 2.813971 1.103734 3.531626 3.537725 4.875455 3.560985 3.560985 4.675043 3.864658 4.675044 3.864658 0.000000 5.846918 3.180468 6.907403 4.862202 2.188825 4.098765 2.956900 3.537476 1.103892 2.792173 4.755189 5.402802 3.324540 4.441696 4.688046 2.978713 5.773977 4.498194 1.791749 0.000000 6.907401 4.862221 5.846909 3.180447 2.188825 4.098760 3.537475 2.956894 1.103892 2.792178 4.755182 5.402798 4.441700 3.324528 5.773979 4.498203 4.688034 2.978699 1.791749 1.790398 0.000000 6.907403 4.862136 5.846919 3.180354 2.188824 4.098809 3.537475 2.956899 2.792172 1.103892 5.402786 4.755339 4.441674 3.324509 5.773967 4.498137 4.688034 2.978623 3.811028 3.133348 2.571457 0.000000 5.846911 3.180342 6.907403 4.862145 2.188824 4.098804 2.956893 3.537474 2.792177 1.103892 5.402783 4.755332 3.324499 4.441678 4.688022 2.978613 5.773969 4.498143 3.811029 2.571458 3.133363 1.790398 0.000000 5.706101 4.454988 5.706096 4.454991 2.216861 3.355104 2.813972 2.813969 3.531626 1.103734 4.875525 3.537938 3.560940 3.560938 4.675025 3.864544 4.675024 3.864541 4.399675 3.811030 3.811030 1.791750 1.791750 0.000000 4.862213 6.907405 3.180462 5.846910 4.098764 2.188825 3.537477 2.956897 4.755184 5.402802 1.103892 2.792176 4.441700 3.324532 4.498199 5.773981 2.978701 4.688040 4.258394 5.609430 5.316023 5.905371 6.170809 5.426686 0.000000 3.180459 5.846920 4.862216 6.907399 4.098766 2.188826 2.956900 3.537476 4.755187 5.402804 1.103892 2.792175 3.324538 4.441697 2.978708 4.688046 4.498196 5.773979 4.258394 5.316035 5.609427 6.170814 5.905368 5.426689 1.790398 0.000000 4.455121 5.706102 4.455128 5.706091 3.355014 2.216861 2.813973 2.813972 3.537727 4.875460 1.103734 3.531626 3.560989 3.560985 3.864658 4.675050 3.864654 4.675046 2.807276 4.258399 4.258392 5.426598 5.426596 5.219072 1.791749 1.791749 0.000000 4.454990 5.706091 4.454993 5.706100 3.355100 2.216861 2.813968 2.813968 4.875521 3.537936 3.531626 1.103734 3.560934 3.560939 3.864541 4.675018 3.864548 4.675022 5.219066 5.426685 5.426682 4.258614 4.258607 2.807541 3.811030 3.811029 4.399675 0.000000 3.180346 5.846908 4.862148 6.907404 4.098803 2.188824 2.956893 3.537473 5.402781 4.755334 2.792175 1.103892 3.324498 4.441677 2.978614 4.688021 4.498145 5.773967 5.426591 5.905368 6.170806 5.609576 5.316177 4.258611 3.133358 2.571457 3.811028 1.791749 0.000000 4.862138 6.907399 3.180355 5.846919 4.098806 2.188824 3.537473 2.956897 5.402783 4.755337 2.792174 1.103892 4.441673 3.324507 4.498137 5.773964 2.978625 4.688029 5.426594 6.170811 5.905365 5.316188 5.609572 4.258612 2.571458 3.133353 3.811029 1.791750 1.790398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6638747 0.3223676 0.2399416</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= 198 199 199 199 199 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 45564 LenC2= 8081 LenP2D= 27381.</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= 204 RedAO= T EigKep= 1.12D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-758.219519421697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.124633216456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094886205241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.406778245674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282145029218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.430633444626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023855198952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.501240693040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070607248414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.513547129346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012306436307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.514920555756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001373426410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.514948080904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027525148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.514950889539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002808635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515283484939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332595401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515284027553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000542614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515284029314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515284038676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515284043514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515284044862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515284044911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.515284044917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-758.515284045</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.556764662833e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.145307245646e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.438782987336e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 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">-7.70949909e-06 -1.82047346e-06 -8.59869616e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046227724 0.076221639 -0.000002403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046230571 -0.076221569 0.000005234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046230030 0.076222106 -0.000003824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046226533 -0.076220413 0.000005297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000083 0.006035991 -0.000000712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000180 -0.006036273 0.000000367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031925515 0.000000034 -0.000002065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031925541 0.000001018 -0.000000321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000632 -0.012427253 -0.013068027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001140 -0.012426690 0.013070693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000573 0.012425675 -0.013068933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000797 0.012428515 0.013068880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025206443 -0.000000145 -0.000000655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025207002 -0.000000853 0.000002457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042677723 -0.068323236 0.000003048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042680502 0.068323616 -0.000003908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042680387 -0.068323303 0.000001784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042676731 0.068321727 -0.000005734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000154 0.003874664 -0.003329651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376118 -0.001081014 0.001839965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003376028 -0.001080819 0.001839578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003375567 -0.001081043 -0.001839865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376184 -0.001080992 -0.001839464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000213 0.003874483 0.003328701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003376306 0.001081117 0.001839465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003375869 0.001081190 0.001839789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000137 -0.003875013 -0.003329420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000108 -0.003874422 0.003329375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003375898 0.001080655 -0.001839734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003375593 0.001080609 -0.001839916</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076222106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026386081</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534050462624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534133252573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082789949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534134657901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001405328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534134982036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135217667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135222691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135225191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135225310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135225318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-758.534135225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.544891557021e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.112349207132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.423067431648e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-14.054608 -14.054608 -14.054606 -14.054606 -10.016940 -10.016933 -9.993637 -9.993618 -9.989224 -9.989221 -9.989213 -9.989194 -9.987893 -9.987882 -9.931696 -9.931689 -9.931684 -9.931681 -0.886531 -0.880276 -0.870563 -0.870545 -0.865558 -0.795590 -0.767558 -0.757843 -0.679269 -0.667478 -0.659743 -0.630856 -0.581024 -0.579195 -0.565360 -0.541190 -0.468506 -0.452234 -0.450284 -0.441310 -0.424861 -0.408250 -0.397250 -0.390679 -0.389215 -0.381331 -0.379010 -0.373810 -0.358814 -0.349128 -0.346741 -0.345873 -0.345326 -0.344355 -0.339164 -0.337850 -0.337248 -0.333979 -0.327121 -0.323821 -0.322624 -0.311530 -0.283116 -0.269472 -0.145628 -0.129506 -0.070977 -0.070709 -0.041603 -0.038712 -0.038202 -0.028108 0.021606 0.040968 0.044580 0.055037 0.065077 0.065602 0.066875 0.078019 0.082034 0.088418 0.098866 0.099686 0.100142 0.105994 0.108366 0.123806 0.126306 0.136892 0.155727 0.157701 0.162979 0.163259 0.163649 0.168396 0.176911 0.193042 0.204585 0.212683 0.238424 0.241957 0.245794 0.246545 0.252636 0.266243 0.272523 0.280936 0.287965 0.295459 0.298768 0.299966 0.321651 0.323426 0.329943 0.345225 0.350075 0.354527 0.356581 0.356783 0.368151 0.380152 0.385513 0.395008 0.396773 0.410562 0.417637 0.424993 0.428401 0.454943 0.456141 0.465668 0.491043 0.495928 0.500326 0.503100 0.508029 0.526179 0.541941 0.543049 0.553581 0.580167 0.580309 0.581103 0.604377 0.628139 0.638933 0.641551 0.660284 0.681870 0.694967 0.722374 0.737979 0.743079 0.786418 0.795577 0.797120 0.812316 0.822744 0.870757 0.910641 0.941480 0.954590 0.964023 0.983727 1.007965 1.014352 1.056288 1.056850 1.057005 1.080975 1.088508 1.108078 1.110795 1.117840 1.131977 1.132441 1.152680 1.178031 1.214371 1.222804 1.295546 1.306378 1.317811 1.323463 1.360461 1.377310 1.386931 22.297408 22.418252 22.554456 22.561534 22.574222 22.585166 22.585292 22.591401 22.599435 22.621108 22.643526 22.673105 22.694017 22.770114 31.444262 31.449907 31.470256 31.470464</array>
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                  </module>
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               </module>
            </module>
         </module>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 08:53:53 2018</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.16048 0.82955 0.95699 0.77815 0.86745 0.99859 0.82460 0.19167 0.16458 0.22207 1.16048 0.82955 0.95699 0.77815 0.86746 0.99858 0.82460 0.19167 0.16458 0.22207 1.16048 0.82955 0.95699 0.77815 0.86746 0.99858 0.82460 0.19167 0.16458 0.22207 1.16048 0.82955 0.95699 0.77815 0.86745 0.99859 0.82460 0.19167 0.16458 0.22207 1.17438 0.81375 0.72593 0.58088 0.81693 0.86890 0.88744 0.13359 -0.06030 0.03166 1.17438 0.81375 0.72593 0.58088 0.81693 0.86890 0.88744 0.13359 -0.06030 0.03166 1.17458 0.81354 0.76339 0.50482 0.91635 0.90356 0.68124 -0.12513 -0.07504 0.16728 1.17458 0.81354 0.76339 0.50482 0.91635 0.90356 0.68124 -0.12513 -0.07504 0.16728 1.17424 0.81424 0.72383 0.73593 0.94641 0.89841 0.86438 0.22564 0.18336 0.13924 1.17424 0.81424 0.72383 0.73593 0.94641 0.89842 0.86438 0.22564 0.18336 0.13924 1.17424 0.81424 0.72383 0.73593 0.94641 0.89842 0.86437 0.22564 0.18337 0.13923 1.17424 0.81424 0.72383 0.73593 0.94641 0.89841 0.86439 0.22564 0.18335 0.13925 1.17417 0.81402 0.73916 0.45403 0.92546 0.85284 0.89174 -0.12946 -0.08449 0.22624 1.17417 0.81402 0.73916 0.45403 0.92546 0.85284 0.89174 -0.12946 -0.08449 0.22624 1.17456 0.81355 0.77981 0.35131 0.83491 0.90329 0.79660 0.22177 0.16940 0.20692 1.17456 0.81355 0.77981 0.35131 0.83492 0.90328 0.79660 0.22177 0.16940 0.20692 1.17456 0.81355 0.77981 0.35131 0.83492 0.90328 0.79660 0.22177 0.16940 0.20692 1.17456 0.81355 0.77981 0.35131 0.83491 0.90329 0.79660 0.22177 0.16940 0.20692 0.50972 0.26539 0.50714 0.23897 0.50714 0.23897 0.50714 0.23897 0.50714 0.23897 0.50972 0.26539 0.50714 0.23897 0.50714 0.23897 0.50972 0.26539 0.50972 0.26539 0.50714 0.23897 0.50714 0.23897</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.005864 0.005864 0.005865 0.005865 0.026833 0.026833 0.275394 0.275394 -0.705672 -0.705678 -0.705672 -0.705677 0.136277 0.136277 -0.252122 -0.252122 -0.252124 -0.252123 0.224894 0.253893 0.253893 0.253894 0.253895 0.224894 0.253893 0.253893 0.224894 0.224894 0.253895 0.253894</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">-2.00395895e-06 1.24319528e-06 -1.28899875e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 -0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.7665 -121.8030 -99.8689</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 -0.0022 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.6204 2.3432 24.2772 -0.0004 -0.0022 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0122 -0.0133 0.1357 -0.0034 -0.0056 0.0654 -0.0027 -0.0037 0.0528 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4676.3308 -1992.4079 -429.7867 -0.0054 -0.1104 -0.0312 0.0469 -0.0735 0.0367 -1404.0224 -708.2868 -371.5198 0.0370 -0.0447 -0.0047</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">-758.5341352</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.903E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.115E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-19.7915887,1.7420852,18.0495036,-0.0002909,-0.001627,0.0008626</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000002 0.0000012 -0.0001289</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.77731079"
                        y3="2.26409994"
                        z3="-0.00036349">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000720 0.000001807 0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000702 -0.000001808 0.000000288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000601 0.000001839 0.000000040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000761 -0.000001752 0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000016 -0.000003594 0.000003986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000020 0.000003603 0.000003783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013601 -0.000000005 -0.000004023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013696 -0.000000043 -0.000004065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000014 0.000005857 0.000020084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000018 0.000004742 -0.000020796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000037 -0.000005830 0.000020126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000021 -0.000004781 -0.000020756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028521 -0.000000015 0.000001224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028526 0.000000164 0.000001678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008533 0.000001426 -0.000001099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008522 -0.000001425 -0.000000716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008307 0.000001370 -0.000000239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008573 -0.000001565 -0.000001910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000024 0.000000044 -0.000007670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001686 -0.000002051 -0.000002858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001700 -0.000002061 -0.000002848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001482 -0.000002212 0.000003168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001480 -0.000002225 0.000003157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000020 0.000000179 0.000007510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001711 0.000002071 -0.000002821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001679 0.000002080 -0.000002847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000005 -0.000000026 -0.000007656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000003 -0.000000195 0.000007523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001497 0.000002197 0.000003170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001475 0.000002211 0.000003194</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.77737527"
                        y3="-2.26392066"
                        z3="-0.00010846"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.77732553"
                        y3="2.26399223"
                        z3="-0.000675"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.77725543"
                        y3="-2.26402744"
                        z3="-0.00044976"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00004226"
                        y3="-1.12946297"
                        z3="-0.00043903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00001123"
                        y3="1.1295367"
                        z3="-0.00056031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05300258"
                        y3="0.00005121"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.05294911"
                        y3="0.00002251"
                        z3="-0.0005086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0001067"
                        y3="-2.01217206"
                        z3="-1.27939485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00000173"
                        y3="-2.01211424"
                        z3="1.2785564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00005153"
                        y3="2.01211138"
                        z3="-1.27960927"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00005301"
                        y3="2.01232233"
                        z3="1.27834198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.42299584"
                        y3="0.00007036"
                        z3="-0.00032198"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42294239"
                        y3="0.00000328"
                        z3="-0.00053162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.17279564"
                        y3="1.23267845"
                        z3="-0.00033417"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.17283053"
                        y3="-1.23251651"
                        z3="-0.00019896"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.17277727"
                        y3="1.23259013"
                        z3="-0.00060789"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.17274213"
                        y3="-1.23260486"
                        z3="-0.00047197"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00014136"
                        y3="-1.40371646"
                        z3="-2.20026979"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89531181"
                        y3="-2.65803695"
                        z3="-1.28609492"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.89508604"
                        y3="-2.6580532"
                        z3="-1.28617307"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.89518575"
                        y3="-2.65800328"
                        z3="1.28528411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.89521209"
                        y3="-2.65797068"
                        z3="1.28536288"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00004985"
                        y3="-1.40361834"
                        z3="2.19940482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.89515692"
                        y3="2.65797006"
                        z3="-1.28645362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.89524065"
                        y3="2.65799769"
                        z3="-1.28637868"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.00009936"
                        y3="1.40355935"
                        z3="-2.20042053"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.00008414"
                        y3="1.40392286"
                        z3="2.19925406"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.89513816"
                        y3="2.6582061"
                        z3="1.28507864"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.89525996"
                        y3="2.65818508"
                        z3="1.28500407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1765999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N4/c1-13(2)11(9(5-15)6-16)14(3,4)12(13)10(7-17)8-18/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,16,17,18,13,14,7,8,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30N1N1N1N1CCC3C3CCCCC3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s5;s5;s6;s6;s7;s8;s1s13;s2s13;s3s14;s4s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.77731"
                        y3="2.2641"
                        z3="-0.00036"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.77738"
                        y3="-2.26392"
                        z3="-0.00011"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.77733"
                        y3="2.26399"
                        z3="-0.00068"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.77726"
                        y3="-2.26403"
                        z3="-0.00045"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00004"
                        y3="-1.12946"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00001"
                        y3="1.12954"
                        z3="-0.00056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0530"
                        y3="0.00005"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.05295"
                        y3="0.00002"
                        z3="-0.00051"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00011"
                        y3="-2.01217"
                        z3="-1.2794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0000"
                        y3="-2.01211"
                        z3="1.27856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00005"
                        y3="2.01211"
                        z3="-1.27961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00005"
                        y3="2.01232"
                        z3="1.27834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4230"
                        y3="0.00007"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42294"
                        y3="0.0000"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1728"
                        y3="1.23268"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.17283"
                        y3="-1.23252"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.17278"
                        y3="1.23259"
                        z3="-0.00061"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.17274"
                        y3="-1.23261"
                        z3="-0.00047"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00014"
                        y3="-1.40372"
                        z3="-2.20027"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89531"
                        y3="-2.65804"
                        z3="-1.28609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.89509"
                        y3="-2.65805"
                        z3="-1.28617"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.89519"
                        y3="-2.6580"
                        z3="1.28528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.89521"
                        y3="-2.65797"
                        z3="1.28536"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00005"
                        y3="-1.40362"
                        z3="2.19941"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.89516"
                        y3="2.65797"
                        z3="-1.28645"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.89524"
                        y3="2.6580"
                        z3="-1.28638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0001"
                        y3="1.40356"
                        z3="-2.20042"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.00008"
                        y3="1.40392"
                        z3="2.19925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.89514"
                        y3="2.65821"
                        z3="1.28508"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.89526"
                        y3="2.65819"
                        z3="1.2850"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <formula concise="C14H12N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1765999999999</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/C14H12N4/c1-13(2)11(9(5-15)6-16)14(3,4)12(13)10(7-17)8-18/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,16,17,18,13,14,7,8,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30N1N1N1N1CCC3C3CCCCC3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s5;s5;s6;s6;s7;s8;s1s13;s2s13;s3s14;s4s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16700.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=000266887-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266887</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000029 0.000007 0.000290 0.000110</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.902147e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1176.2584991390</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.777311"
                                 y3="2.2641"
                                 z3="-0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.777375"
                                 y3="-2.263921"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.777326"
                                 y3="2.263992"
                                 z3="-0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.777255"
                                 y3="-2.264027"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.000042"
                                 y3="-1.129463"
                                 z3="-0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.000011"
                                 y3="1.129537"
                                 z3="-0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.053003"
                                 y3="0.000051"
                                 z3="-0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.052949"
                                 y3="0.000023"
                                 z3="-0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000107"
                                 y3="-2.012172"
                                 z3="-1.279395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000002"
                                 y3="-2.012114"
                                 z3="1.278556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000052"
                                 y3="2.012111"
                                 z3="-1.279609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000053"
                                 y3="2.012322"
                                 z3="1.278342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.422996"
                                 y3="0.00007"
                                 z3="-0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.422942"
                                 y3="0.000003"
                                 z3="-0.000532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.172796"
                                 y3="1.232678"
                                 z3="-0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.172831"
                                 y3="-1.232517"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.172777"
                                 y3="1.23259"
                                 z3="-0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.172742"
                                 y3="-1.232605"
                                 z3="-0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.000141"
                                 y3="-1.403716"
                                 z3="-2.20027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.895312"
                                 y3="-2.658037"
                                 z3="-1.286095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.895086"
                                 y3="-2.658053"
                                 z3="-1.286173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.895186"
                                 y3="-2.658003"
                                 z3="1.285284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.895212"
                                 y3="-2.657971"
                                 z3="1.285363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.00005"
                                 y3="-1.403618"
                                 z3="2.199405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.895157"
                                 y3="2.65797"
                                 z3="-1.286454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.895241"
                                 y3="2.657998"
                                 z3="-1.286379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.000099"
                                 y3="1.403559"
                                 z3="-2.200421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.000084"
                                 y3="1.403923"
                                 z3="2.199254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.895138"
                                 y3="2.658206"
                                 z3="1.285079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.89526"
                                 y3="2.658185"
                                 z3="1.285004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1765999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4/c1-13(2)11(9(5-15)6-16)14(3,4)12(13)10(7-17)8-18/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,16,17,18,13,14,7,8,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30N1N1N1N1CCC3C3CCCCC3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s5;s5;s6;s6;s7;s8;s1s13;s2s13;s3s14;s4s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.528021 0.000000 7.554637 8.807696 0.000000 8.807690 7.554630 4.528019 0.000000 5.077798 3.944013 5.077799 3.944009 0.000000 3.944012 5.077798 3.944016 5.077796 2.259000 0.000000 3.542283 3.542283 5.334558 5.334552 1.544192 1.544193 0.000000 5.334553 5.334555 3.542285 3.542283 1.544192 1.544191 2.105952 0.000000 5.847195 3.995961 5.847196 3.995947 1.553996 3.392013 2.606417 2.606416 0.000000 5.847196 3.995865 5.847198 3.995871 1.553995 3.392066 2.606415 2.606417 2.557951 0.000000 3.995955 5.847199 3.995961 5.847192 3.392015 1.553996 2.606418 2.606416 4.024283 4.768500 0.000000 3.995868 5.847192 3.995875 5.847198 3.392063 1.553995 2.606414 2.606415 4.768498 4.024436 2.557951 0.000000 2.638181 2.638181 6.600707 6.600701 2.673303 2.673304 1.369993 3.475945 3.399344 3.399311 3.399344 3.399310 0.000000 6.600702 6.600703 2.638182 2.638180 2.673302 2.673303 3.475945 1.369993 3.399339 3.399314 3.399341 3.399314 4.845938 0.000000 1.195521 3.548481 7.026223 7.780113 3.955512 3.174461 2.452120 4.401859 4.714977 4.714961 3.508613 3.508536 1.442748 5.729902 0.000000 3.548482 1.195520 7.780119 7.026216 3.174462 3.955513 2.452120 4.401860 3.508615 3.508537 4.714979 4.714959 1.442749 5.729902 2.465195 0.000000 7.026218 7.780116 1.195521 3.548482 3.955512 3.174461 4.401860 2.452120 4.714973 4.714965 3.508609 3.508543 5.729902 1.442749 6.345573 6.807606 0.000000 7.780115 7.026218 3.548480 1.195520 3.174460 3.955512 4.401859 2.452120 3.508609 3.508540 4.714976 4.714963 5.729902 1.442748 6.807604 6.345573 2.465195 0.000000 5.706091 4.455128 5.706098 4.455117 2.216861 3.355010 2.813969 2.813971 1.103734 3.531625 3.537724 4.875455 3.560985 3.560984 4.675043 3.864658 4.675043 3.864657 0.000000 5.846919 3.180468 6.907403 4.862202 2.188826 4.098766 2.956900 3.537476 1.103892 2.792173 4.755188 5.402802 3.324540 4.441695 4.688046 2.978713 5.773976 4.498194 1.791750 0.000000 6.907401 4.862221 5.846909 3.180446 2.188825 4.098760 3.537475 2.956894 1.103893 2.792177 4.755181 5.402798 4.441700 3.324527 5.773979 4.498203 4.688033 2.978699 1.791749 1.790398 0.000000 6.907403 4.862135 5.846919 3.180354 2.188824 4.098809 3.537475 2.956900 2.792172 1.103893 5.402786 4.755339 4.441674 3.324509 5.773967 4.498137 4.688033 2.978622 3.811028 3.133349 2.571457 0.000000 5.846911 3.180342 6.907404 4.862145 2.188825 4.098805 2.956893 3.537475 2.792177 1.103892 5.402782 4.755332 3.324499 4.441677 4.688023 2.978613 5.773969 4.498143 3.811029 2.571458 3.133363 1.790398 0.000000 5.706101 4.454988 5.706096 4.454991 2.216861 3.355104 2.813972 2.813970 3.531627 1.103735 4.875525 3.537938 3.560940 3.560938 4.675025 3.864545 4.675024 3.864541 4.399675 3.811030 3.811030 1.791750 1.791750 0.000000 4.862214 6.907406 3.180463 5.846909 4.098764 2.188825 3.537477 2.956896 4.755184 5.402802 1.103893 2.792177 4.441701 3.324532 4.498200 5.773982 2.978701 4.688040 4.258393 5.609430 5.316023 5.905371 6.170810 5.426687 0.000000 3.180459 5.846920 4.862217 6.907399 4.098766 2.188826 2.956901 3.537476 4.755187 5.402804 1.103893 2.792175 3.324539 4.441698 2.978709 4.688047 4.498196 5.773979 4.258394 5.316035 5.609427 6.170814 5.905369 5.426690 1.790398 0.000000 4.455123 5.706102 4.455128 5.706090 3.355014 2.216862 2.813973 2.813972 3.537726 4.875459 1.103735 3.531626 3.560990 3.560984 3.864659 4.675051 3.864654 4.675046 2.807275 4.258399 4.258391 5.426598 5.426596 5.219072 1.791749 1.791750 0.000000 4.454990 5.706091 4.454993 5.706100 3.355100 2.216860 2.813968 2.813968 4.875521 3.537936 3.531626 1.103734 3.560934 3.560940 3.864541 4.675019 3.864548 4.675022 5.219066 5.426685 5.426682 4.258614 4.258607 2.807541 3.811030 3.811030 4.399675 0.000000 3.180346 5.846908 4.862148 6.907403 4.098803 2.188824 2.956893 3.537473 5.402781 4.755334 2.792175 1.103892 3.324499 4.441677 2.978614 4.688022 4.498145 5.773967 5.426591 5.905368 6.170806 5.609576 5.316177 4.258611 3.133359 2.571458 3.811029 1.791749 0.000000 4.862139 6.907399 3.180356 5.846919 4.098806 2.188824 3.537474 2.956896 5.402783 4.755337 2.792174 1.103893 4.441673 3.324507 4.498138 5.773965 2.978624 4.688029 5.426594 6.170811 5.905365 5.316188 5.609573 4.258612 2.571458 3.133354 3.811029 1.791750 1.790398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.777316"
                                 y3="-2.264011"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.777317"
                                 y3="2.26401"
                                 z3="-0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.777321"
                                 y3="-2.264008"
                                 z3="0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.777313"
                                 y3="2.264011"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0000"
                                 y3="1.1295"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0000"
                                 y3="-1.1295"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.052976"
                                 y3="0.0000"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.052976"
                                 y3="-0.000001"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000052"
                                 y3="2.012209"
                                 z3="1.278939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.000053"
                                 y3="2.012151"
                                 z3="-1.279012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000053"
                                 y3="-2.012074"
                                 z3="1.279153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000052"
                                 y3="-2.012285"
                                 z3="-1.278798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.422969"
                                 y3="0.0000"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.422969"
                                 y3="0.0000"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.172786"
                                 y3="-1.232598"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.172787"
                                 y3="1.232597"
                                 z3="-0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.172787"
                                 y3="-1.232597"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.172786"
                                 y3="1.232598"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.000095"
                                 y3="1.403753"
                                 z3="2.199814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.895249"
                                 y3="2.658086"
                                 z3="1.285639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.895149"
                                 y3="2.658077"
                                 z3="1.285717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.895249"
                                 y3="2.658027"
                                 z3="-1.28574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.895149"
                                 y3="2.65802"
                                 z3="-1.285819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.000096"
                                 y3="1.403655"
                                 z3="-2.199861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.895147"
                                 y3="-2.657946"
                                 z3="1.285998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.895251"
                                 y3="-2.657949"
                                 z3="1.285923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.000092"
                                 y3="-1.403522"
                                 z3="2.199965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.000091"
                                 y3="-1.403886"
                                 z3="-2.19971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.895148"
                                 y3="-2.658157"
                                 z3="-1.285535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.89525"
                                 y3="-2.658161"
                                 z3="-1.28546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1765999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4/c1-13(2)11(9(5-15)6-16)14(3,4)12(13)10(7-17)8-18/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,16,17,18,13,14,7,8,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30N1N1N1N1CCC3C3CCCCC3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s5;s5;s6;s6;s7;s8;s1s13;s2s13;s3s14;s4s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6638747 0.3223676 0.2399416</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= 8778 NPrTT= 45564 LenC2= 8081 LenP2D= 27381.</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= 204 RedAO= T EigKep= 1.12D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-758.255634448619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.103179506355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152454942264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.423607829384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320428323029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.428571836662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004964007278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.511783421805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083211585143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.531798191815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020014770010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.533665773422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001867581606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.533709439751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043666329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.533714304976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004865225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534134699931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420394955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135192793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000492862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135098704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135210305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135223050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135224785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135225308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135225331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-758.534135225324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-758.534135225</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">7.544891571275e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.112349244804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.423067453313e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223078207.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146242 IEndB=      146242 NGot=   939524096 MDV=   720753350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753350 LenY=   720711293</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523588 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=222940937.</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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 5.28D+02 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 3.65D+02 4.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 2.41D+00 2.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 1.84D-03 7.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 5.56D-07 1.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 1.36D-10 1.87D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 1.11D-14 1.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 448 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 171.95 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">224.622 0.000 189.228 -0.005 -0.005 101.996</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">432.844 0.000 396.275 -0.012 -0.012 160.306</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">PT2243.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 09:03:22 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.05461 -14.05461 -14.05461 -14.05461 -10.01694 -10.01693 -9.99364 -9.99362 -9.98922 -9.98922 -9.98921 -9.98919 -9.98789 -9.98788 -9.93170 -9.93169 -9.93168 -9.93168 -0.88653 -0.88028 -0.87056 -0.87055 -0.86556 -0.79559 -0.76756 -0.75784 -0.67927 -0.66748 -0.65974 -0.63086 -0.58102 -0.57919 -0.56536 -0.54119 -0.46851 -0.45223 -0.45028 -0.44131 -0.42486 -0.40825 -0.39725 -0.39068 -0.38922 -0.38133 -0.37901 -0.37381 -0.35881 -0.34913 -0.34674 -0.34587 -0.34533 -0.34436 -0.33916 -0.33785 -0.33725 -0.33398 -0.32712 -0.32382 -0.32262 -0.31153 -0.28312 -0.26947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.14563 -0.12951 -0.07098 -0.07071 -0.04160 -0.03871 -0.03820 -0.02811 0.02161 0.04097 0.04458 0.05504 0.06508 0.06560 0.06688 0.07802 0.08203 0.08842 0.09887 0.09969 0.10014 0.10599 0.10837 0.12381 0.12631 0.13689 0.15573 0.15770 0.16298 0.16326 0.16365 0.16840 0.17691 0.19304 0.20458 0.21268 0.23842 0.24196 0.24579 0.24654 0.25264 0.26624 0.27252 0.28094 0.28796 0.29546 0.29877 0.29997 0.32165 0.32343 0.32994 0.34523 0.35008 0.35453 0.35658 0.35678 0.36815 0.38015 0.38551 0.39501 0.39677 0.41056 0.41764 0.42499 0.42840 0.45494 0.45614 0.46567 0.49104 0.49593 0.50033 0.50310 0.50803 0.52618 0.54194 0.54305 0.55358 0.58017 0.58031 0.58110 0.60438 0.62814 0.63893 0.64155 0.66028 0.68187 0.69497 0.72237 0.73798 0.74308 0.78642 0.79558 0.79712 0.81232 0.82274 0.87076 0.91064 0.94148 0.95459 0.96402 0.98373 1.00796 1.01435 1.05629 1.05685 1.05700 1.08097 1.08851 1.10808 1.11080 1.11784 1.13198 1.13244 1.15268 1.17803 1.21437 1.22280 1.29555 1.30638 1.31781 1.32346 1.36046 1.37731 1.38693 22.29741 22.41825 22.55446 22.56153 22.57422 22.58517 22.58529 22.59140 22.59944 22.62111 22.64353 22.67310 22.69402 22.77011 31.44426 31.44991 31.47026 31.47046</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.005864 0.005865 0.005865 0.005865 0.026833 0.026833 0.275393 0.275394 -0.705672 -0.705678 -0.705673 -0.705678 0.136277 0.136277 -0.252123 -0.252123 -0.252123 -0.252123 0.224893 0.253893 0.253893 0.253894 0.253895 0.224894 0.253893 0.253893 0.224894 0.224894 0.253895 0.253894</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.005864 0.005865 0.005865 0.005865 0.026833 0.026833 0.275393 0.275394 0.027008 0.027005 0.027008 0.027005 0.136277 0.136277 -0.252123 -0.252123 -0.252123 -0.252123</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.26932028e-07 1.48114726e-07 1.29511667e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24622044e+02 3.92375778e-05 1.89228313e+02 -5.36468568e-03 -4.59673985e-03 1.01995568e+02</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">-0.0004 0.0006 0.0008 10.1358 11.3965 14.3927 38.8140 57.3286 66.8281</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.3392 13.1102 11.0695 4.9003 3.9399 13.8534 6.9178 3.2043 10.5523 1.8135 3.4863 1.3868 1.2063 2.7131 5.8047 1.5575 8.4685 1.0754 1.5257 4.1614 2.5203 2.9214 11.8258 8.9545 11.8555 9.7803 7.4606 7.2707 3.5504 10.2299 11.9350 8.4863 4.0675 2.8478 8.4935 7.4160 4.5615 3.0810 4.0967 1.5177 1.4544 3.5355 2.5523 1.2475 1.3301 2.1759 3.5919 4.6247 4.2999 3.1342 2.5035 7.1273 3.3321 5.4280 1.1648 1.1622 1.1808 1.2108 1.0458 1.0492 1.0451 1.0476 1.0576 1.0602 1.0529 1.0651 10.2148 11.3449 12.6318 12.6298 12.6466 12.6428 1.0340 1.0344 1.0342 1.0345 1.1016 1.1014 1.1011 1.1013 1.1010 1.1009 1.1006 1.1001</array>
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