<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278162</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="-0.13838"
                        y3="-0.5125"
                        z3="-0.72497"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.28976"
                        y3="-1.88361"
                        z3="-0.50101"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.33336"
                        y3="1.54889"
                        z3="-0.11607"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.66668"
                        y3="1.56583"
                        z3="0.21863"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.54304"
                        y3="0.00868"
                        z3="0.45825"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.97479"
                        y3="0.27346"
                        z3="-0.29554"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.14328"
                        y3="-0.65379"
                        z3="-0.06399"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47283"
                        y3="-0.17611"
                        z3="-0.25352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69531"
                        y3="-1.91764"
                        z3="-0.27831"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18912"
                        y3="0.30297"
                        z3="0.26478"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.86778"
                        y3="1.16926"
                        z3="-0.38553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.37464"
                        y3="-1.14767"
                        z3="0.20693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.17856"
                        y3="1.52595"
                        z3="-0.07142"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6849"
                        y3="-0.76721"
                        z3="0.51476"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.09093"
                        y3="0.56183"
                        z3="0.37449"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.12177"
                        y3="-2.52472"
                        z3="-1.18847"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.21251"
                        y3="-2.86863"
                        z3="-0.24667"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.15569"
                        y3="1.92989"
                        z3="-0.7227"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.07227"
                        y3="-2.18247"
                        z3="0.34607"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.49031"
                        y3="2.56632"
                        z3="-0.1720"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.39041"
                        y3="-1.51713"
                        z3="0.87173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.11214"
                        y3="0.85011"
                        z3="0.61639"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.72767"
                        y3="-0.81839"
                        z3="1.00988"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.10911"
                        y3="0.80057"
                        z3="0.75438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C10H9N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</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/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/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-30814.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=000278162.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">000278162</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="24">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 6 8 9 16 4 6 10 10 23 24 7 9 10 11 12 17 13 18 14 19 15 20 15 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4538 1.4287 1.4547 1.4235 1.0261 1.3748 1.337 1.3674 1.399 1.0111 1.0175 1.5096 1.3579 1.4551 1.4083 1.4033 1.083 1.3943 1.0951 1.3987 1.087 1.4003 1.0907 1.3967 1.0897 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">2 2 6 1 1 9 4 3 10 10 23 1 1 3 6 6 9 1 1 11 2 2 7 4 4 5 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">6 8 8 9 16 16 6 10 23 24 24 3 7 7 9 10 10 11 12 12 7 17 17 5 7 7 13 18 18 14 19 19 15 20 20 15 21 21 14 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">104.0678 115.9972 119.3478 109.7213 111.5882 119.0692 107.7308 111.5533 115.1015 114.5169 112.101 140.7228 108.137 110.9641 106.9858 100.7849 152.2217 116.6007 122.3955 120.7923 109.1584 119.8093 130.9288 124.659 108.9666 126.0527 119.137 120.6646 120.1967 119.0719 121.489 119.4297 120.5402 119.4677 119.9918 120.6004 119.4317 119.9672 119.8495 119.9855 120.1641</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">6 6 8 8 2 2 8 8 2 2 6 6 1 1 16 16 6 4 4 3 3 23 23 24 24 1 1 3 3 6 6 10 10 6 6 9 9 1 1 12 12 1 1 11 11 8 8 18 18 8 8 19 19 11 11 20 20 12 12 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">2 2 2 2 6 6 6 6 8 8 8 8 9 9 9 9 4 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">9 16 9 16 3 7 3 7 11 12 11 12 7 17 7 17 10 1 7 5 7 4 7 4 7 9 10 9 10 2 17 2 17 4 5 4 5 13 18 13 18 14 19 14 19 15 20 15 20 15 21 15 21 14 22 14 22 13 22 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-14.2021 -148.3827 -147.3864 78.4331 -175.1709 10.4259 -43.9237 141.6731 176.0213 -9.2275 50.2568 -134.992 12.8064 -170.4995 143.0817 -40.2242 -0.1906 -174.1249 0.179 173.9374 0.1237 143.9609 -43.2808 11.8696 -175.372 -3.2363 176.1061 -179.4453 -0.1029 -5.7535 178.0438 175.6327 -0.57 -0.0136 -173.7191 178.6368 4.9313 173.872 -6.5999 -0.969 178.5591 -173.4984 7.6259 1.0375 -177.8382 0.2384 -179.9808 -179.2919 0.4889 -0.3788 179.9306 178.5204 -1.1701 0.4085 -179.9502 -179.3711 0.2702 -0.3378 -179.9784 179.3511 -0.2896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 30723 LenC2= 5403 LenP2D= 18627.</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= 168 RedAO= T EigKep= 8.58D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 14 out of a maximum of 138</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="66">0.00111 0.00501 0.00958 0.01158 0.01477 0.01602 0.01722 0.01786 0.01885 0.02023 0.02099 0.02104 0.02107 0.02121 0.02127 0.02138 0.02161 0.02205 0.03107 0.03738 0.04245 0.14329 0.15117 0.15897 0.15999 0.15999 0.16004 0.16008 0.16023 0.16247 0.17219 0.21983 0.22010 0.23255 0.24282 0.24688 0.24861 0.25028 0.26150 0.26773 0.29248 0.31458 0.34228 0.34736 0.34860 0.35033 0.35213 0.35638 0.35769 0.36744 0.38070 0.39013 0.41384 0.41685 0.43112 0.43266 0.44740 0.45132 0.45528 0.45773 0.45896 0.46177 0.48219 0.49904 0.53554 0.55993</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.61346233D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00063225 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000250 0.00000243</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">2.67547 2.65204 2.67140 2.63115 1.92611 2.77354 2.53871 2.58253 2.62586 1.91712 1.92280 2.75669 2.62590 2.74376 2.68838 2.68279 2.05687 2.66079 2.07133 2.66660 2.07208 2.67552 2.06984 2.67142 2.07016 2.06879 1.85205 2.15927 2.26913 1.92426 2.07565 2.21924 1.81736 1.91600 2.11502 2.04807 2.07567 2.39456 1.89079 1.99771 1.86548 1.77592 2.64175 2.04929 2.12952 2.10436 1.89095 2.07440 2.31782 2.12637 1.91778 2.23825 2.07700 2.08331 2.12285 2.08324 2.12612 2.07338 2.11252 2.07594 2.09473 2.10578 2.08123 2.09613 2.08332 2.10135 2.09848 -0.04115 -2.83280 -3.11033 0.38120 -3.10535 0.01736 -0.04240 3.08031 -3.10414 0.03182 0.12833 -3.01890 0.04959 -3.09726 2.80518 -0.34167 -0.00088 3.12012 -0.00179 3.10544 0.00316 2.85831 -0.33036 0.03593 3.13045 0.01187 -3.12396 3.13937 0.00354 -0.03703 3.11083 3.09278 -0.04254 -0.00391 -3.10298 -3.13399 0.05013 3.12179 -0.02763 -0.01426 3.11951 -3.11729 0.05689 0.01850 -3.09051 -0.00020 3.14082 -3.13378 0.00724 -0.00831 -3.13932 3.10168 -0.02933 0.01021 -3.13974 -3.13080 0.00244 -0.00588 -3.13913 3.12504 -0.00821</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00005 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00004 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00003 0.00006 0.00013 0.00006 0.00003 0.00019 -0.00010 -0.00013 0.00002 0.00007 0.00002 0.00000 0.00001 0.00008 -0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00008 0.00002 0.00008 0.00001 0.00003 0.00002 0.00002 0.00006 0.00002 0.00001 -0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00010 0.00026 -0.00007 -0.00001 -0.00005 0.00006 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00011 0.00008 0.00019 0.00003 -0.00022 0.00001 0.00005 -0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00023 0.00027 -0.00099 -0.00095 0.00006 -0.00022 0.00138 0.00110 0.00097 0.00121 -0.00056 -0.00033 -0.00015 -0.00036 -0.00019 -0.00041 -0.00027 -0.00018 0.00012 0.00031 0.00032 0.00098 0.00098 0.00053 0.00053 0.00014 0.00027 -0.00007 0.00006 0.00000 0.00025 -0.00027 -0.00002 -0.00023 -0.00023 0.00003 0.00003 0.00028 0.00016 0.00005 -0.00007 -0.00028 -0.00037 -0.00004 -0.00013 0.00000 0.00001 0.00012 0.00013 -0.00002 0.00001 0.00007 0.00010 -0.00006 -0.00006 -0.00006 -0.00007 0.00007 0.00007 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00008 -0.00004 -0.00005 -0.00001 0.00001 0.00016 0.00003 -0.00003 -0.00006 -0.00004 -0.00002 -0.00009 0.00002 0.00007 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00010 -0.00003 -0.00006 -0.00008 0.00000 -0.00008 0.00014 0.00011 0.00019 -0.00011 0.00007 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00006 0.00005 0.00002 -0.00005 0.00003 -0.00004 0.00007 -0.00002 -0.00004 -0.00001 0.00006 -0.00003 -0.00005 0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00042 -0.00014 0.00032 0.00013 -0.00005 0.00023 0.00005 0.00009 0.00012 -0.00003 0.00000 0.00011 0.00008 -0.00038 -0.00041 -0.00007 -0.00009 0.00010 0.00018 0.00003 0.00171 0.00189 0.00014 0.00033 0.00011 0.00006 -0.00002 -0.00008 -0.00014 -0.00010 -0.00002 0.00002 0.00003 -0.00013 -0.00009 -0.00025 -0.00005 -0.00003 -0.00008 -0.00006 0.00006 0.00015 0.00009 0.00019 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00003 -0.00010 -0.00013 0.00010 0.00004 0.00004 -0.00001 -0.00009 -0.00003 -0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00011 0.00003 0.00008 0.00005 0.00004 0.00035 -0.00007 -0.00016 -0.00003 0.00003 0.00000 -0.00008 0.00003 0.00015 -0.00001 -0.00001 0.00003 0.00006 -0.00001 0.00007 0.00001 0.00006 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00003 0.00010 -0.00009 -0.00004 -0.00006 -0.00003 -0.00010 0.00005 0.00038 0.00013 -0.00012 0.00002 0.00009 0.00001 -0.00006 0.00005 0.00001 -0.00008 0.00007 0.00004 -0.00015 0.00011 0.00015 0.00010 -0.00024 -0.00003 0.00004 0.00000 -0.00003 -0.00008 0.00011 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00019 0.00069 -0.00112 -0.00063 0.00019 -0.00027 0.00161 0.00115 0.00106 0.00132 -0.00059 -0.00032 -0.00003 -0.00028 -0.00058 -0.00082 -0.00034 -0.00027 0.00021 0.00048 0.00035 0.00269 0.00286 0.00068 0.00085 0.00026 0.00033 -0.00009 -0.00002 -0.00014 0.00015 -0.00029 0.00000 -0.00021 -0.00037 -0.00006 -0.00022 0.00023 0.00013 -0.00003 -0.00013 -0.00022 -0.00021 0.00005 0.00006 -0.00002 0.00005 0.00009 0.00015 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00008 -0.00002 0.00004 -0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.67559 2.65207 2.67148 2.63120 1.92615 2.77389 2.53864 2.58237 2.62582 1.91715 1.92280 2.75660 2.62593 2.74391 2.68836 2.68278 2.05690 2.66085 2.07131 2.66666 2.07209 2.67558 2.06985 2.67145 2.07017 2.06882 1.85207 2.15924 2.26924 1.92417 2.07561 2.21919 1.81732 1.91590 2.11508 2.04845 2.07580 2.39443 1.89081 1.99781 1.86548 1.77587 2.64180 2.04930 2.12944 2.10443 1.89099 2.07425 2.31793 2.12651 1.91788 2.23801 2.07697 2.08335 2.12284 2.08321 2.12604 2.07349 2.11251 2.07594 2.09473 2.10576 2.08121 2.09616 2.08334 2.10133 2.09848 -0.04096 -2.83211 -3.11145 0.38057 -3.10516 0.01709 -0.04079 3.08146 -3.10308 0.03315 0.12774 -3.01922 0.04956 -3.09753 2.80460 -0.34249 -0.00122 3.11985 -0.00158 3.10592 0.00351 2.86100 -0.32750 0.03661 3.13130 0.01213 -3.12363 3.13928 0.00353 -0.03717 3.11099 3.09249 -0.04254 -0.00412 -3.10334 -3.13405 0.04991 3.12202 -0.02751 -0.01429 3.11937 -3.11751 0.05668 0.01855 -3.09045 -0.00021 3.14086 -3.13369 0.00739 -0.00834 -3.13934 3.10165 -0.02935 0.01025 -3.13975 -3.13082 0.00236 -0.00590 -3.13910 3.12501 -0.00818</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">0.000051 0.000012 0.004590 0.000632</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.273655e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 6 8 9 16 4 6 10 10 23 24 7 9 10 11 12 17 13 18 14 19 15 20 15 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4158 1.4034 1.4136 1.3923 1.0193 1.4677 1.3434 1.3666 1.3895 1.0145 1.0175 1.4588 1.3896 1.4519 1.4226 1.4197 1.0884 1.408 1.0961 1.4111 1.0965 1.4158 1.0953 1.4137 1.0955 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">2 2 6 1 1 9 4 3 10 10 23 1 1 3 6 6 9 1 1 11 2 2 7 4 4 5 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">6 8 8 9 16 16 6 10 23 24 24 3 7 7 9 10 10 11 12 12 7 17 17 5 7 7 13 18 18 14 19 19 15 20 20 15 21 21 14 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">106.1146 123.7169 130.0117 110.2517 118.9259 127.1533 104.1269 109.7787 121.1819 117.3459 118.9271 137.1979 108.3344 114.4605 106.8841 101.753 151.3611 117.4158 122.0124 120.571 108.3433 118.8543 132.8015 121.832 109.8805 128.2425 119.0033 119.365 121.6301 119.3607 121.8177 118.7958 121.0383 118.9423 120.0193 120.6521 119.2457 120.0993 119.3656 120.3986 120.234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 8 8 2 2 8 8 2 2 6 6 1 1 16 16 6 4 4 3 3 23 23 24 24 1 1 3 3 6 6 10 10 6 6 9 9 1 1 12 12 1 1 11 11 8 8 18 18 8 8 19 19 11 11 20 20 12 12 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">2 2 2 2 6 6 6 6 8 8 8 8 9 9 9 9 4 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 16 9 16 3 7 3 7 11 12 11 12 7 17 7 17 10 1 7 5 7 4 7 4 7 9 10 9 10 2 17 2 17 4 5 4 5 13 18 13 18 14 19 14 19 15 20 15 20 15 21 15 21 14 22 14 22 13 22 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-2.3576 -162.3075 -178.2089 21.8412 -177.9233 0.9949 -2.4296 176.4886 -177.8539 1.8233 7.3525 -172.9703 2.8414 -177.4597 160.725 -19.5761 -0.0503 178.7694 -0.1024 177.9287 0.1811 163.7692 -18.9281 2.0587 179.3613 0.68 -178.9895 179.8725 0.203 -2.1218 178.2376 177.2032 -2.4374 -0.2243 -177.7876 -179.5646 2.8721 178.8652 -1.5834 -0.8169 178.7345 -178.6074 3.2596 1.0598 -177.0732 -0.0113 179.9555 -179.5522 0.4146 -0.4762 -179.8699 177.7134 -1.6803 0.5849 -179.8937 -179.3816 0.1399 -0.3369 -179.8591 179.0517</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.138384"
                                 y3="-0.512495"
                                 z3="-0.724967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.289763"
                                 y3="-1.883613"
                                 z3="-0.501008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.333361"
                                 y3="1.548892"
                                 z3="-0.116065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.666677"
                                 y3="1.565834"
                                 z3="0.218631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.543038"
                                 y3="0.008677"
                                 z3="0.458247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.974785"
                                 y3="0.273461"
                                 z3="-0.295542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.143277"
                                 y3="-0.653794"
                                 z3="-0.063991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.472832"
                                 y3="-0.176114"
                                 z3="-0.253524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.695307"
                                 y3="-1.917643"
                                 z3="-0.278308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.189118"
                                 y3="0.302967"
                                 z3="0.264779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.867777"
                                 y3="1.169264"
                                 z3="-0.385526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.374635"
                                 y3="-1.147667"
                                 z3="0.206932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.178564"
                                 y3="1.525948"
                                 z3="-0.071418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.684901"
                                 y3="-0.767206"
                                 z3="0.514762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.090927"
                                 y3="0.561832"
                                 z3="0.374489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.121768"
                                 y3="-2.524719"
                                 z3="-1.188467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.212513"
                                 y3="-2.868628"
                                 z3="-0.246665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.155689"
                                 y3="1.929892"
                                 z3="-0.722701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.072271"
                                 y3="-2.18247"
                                 z3="0.346067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.49031"
                                 y3="2.566323"
                                 z3="-0.171996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.390412"
                                 y3="-1.517129"
                                 z3="0.871726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.112143"
                                 y3="0.850106"
                                 z3="0.616392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.727669"
                                 y3="-0.818386"
                                 z3="1.009879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.109105"
                                 y3="0.800567"
                                 z3="0.754375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.453765 0.000000 2.605017 3.608236 0.000000 3.616379 4.250445 1.374787 0.000000 4.856679 4.753028 3.606123 2.450078 0.000000 1.428733 2.272540 1.336979 2.190228 3.656602 0.000000 2.379670 2.266926 2.347446 2.297949 2.543709 1.509567 0.000000 1.454703 2.466484 3.296856 4.515844 6.060648 2.488918 3.652444 0.000000 2.352949 1.423484 3.489154 3.650359 3.516076 2.306596 1.357911 3.615334 0.000000 3.566069 3.711310 2.267423 1.367446 1.398977 2.284316 1.455082 4.715075 2.730847 0.000000 2.436049 3.740103 3.234812 4.591682 6.569434 2.981731 4.417633 1.408349 4.715512 5.171610 0.000000 2.504535 2.853386 4.596193 5.725212 7.018154 3.672969 4.552893 1.403276 4.170461 5.750046 2.444602 0.000000 3.718208 4.882514 4.512204 5.852569 7.887065 4.343877 5.750941 2.416547 5.971243 6.492772 1.394292 2.805708 0.000000 3.765579 4.251601 5.562842 6.772984 8.264634 4.842753 5.857941 2.415140 5.558696 6.961314 2.803993 1.398680 2.420442 0.000000 4.240941 5.092852 5.535145 6.833559 8.652072 5.117962 6.366735 2.791664 6.328858 7.285472 2.426725 2.428193 1.400271 1.396737 0.000000 2.064983 1.026145 4.456653 5.146647 5.557893 3.135212 3.145669 2.866259 2.121012 4.590174 4.163985 2.986439 5.196124 4.322703 5.265344 0.000000 3.362566 2.175296 4.506046 4.481877 3.769235 3.377437 2.223433 4.564148 1.082994 3.357729 5.742179 4.920303 6.957494 6.306761 7.203280 2.540498 0.000000 2.645783 4.084275 2.590085 3.953369 6.128719 2.732242 4.241758 2.180818 4.809282 4.743348 1.095131 3.438229 2.163184 3.899047 3.419216 4.596682 5.881938 0.000000 2.770532 2.527065 5.072963 6.043480 6.969650 3.965830 4.502871 2.178142 3.828136 5.819469 3.436738 1.087014 3.892370 2.152209 3.406901 2.505273 4.379671 4.346712 0.000000 4.584791 5.848002 4.930121 6.249965 8.454197 5.020912 6.489848 3.405558 6.856229 7.065997 2.151739 3.896414 1.090725 3.409093 2.162723 6.188618 7.878227 2.481688 4.982997 0.000000 4.651716 4.891089 6.567937 7.728758 9.072242 5.775298 6.656576 3.402467 6.206365 7.818594 3.893723 2.154486 3.408579 1.089749 2.158475 4.845715 6.831981 4.988746 2.468354 4.309770 0.000000 5.328621 6.156492 6.524517 7.821798 9.693066 6.181815 7.440817 3.880008 7.402857 8.326700 3.410515 3.413606 2.160688 2.159409 1.088348 6.288943 8.259808 4.314236 4.302373 2.489437 2.487949 0.000000 5.175107 4.807546 4.288716 3.249349 1.011148 4.120727 2.803457 6.360418 3.473185 2.044443 7.028358 7.155129 8.317068 8.427283 8.948539 5.591184 3.479713 6.720771 6.967105 8.965950 9.145859 9.988023 0.000000 5.607916 5.657461 3.946378 2.614978 1.017454 4.297996 3.403090 6.729908 4.484319 2.042954 7.078997 7.752527 8.360237 8.935875 9.210966 6.495706 4.780724 6.534889 7.787001 8.827570 9.778871 10.222299 1.682791 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6401965 0.3598703 0.3054770</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.98507 -9.96143 -9.95968 -9.95714 -9.92605 -9.91568 -9.91275 -9.90922 -9.90723 -9.90629 -0.98722 -0.92961 -0.83942 -0.82568 -0.77878 -0.73982 -0.69757 -0.68839 -0.67935 -0.60752 -0.58279 -0.57116 -0.53841 -0.52422 -0.49673 -0.48207 -0.47765 -0.45959 -0.43859 -0.41662 -0.41501 -0.40913 -0.39504 -0.38458 -0.36097 -0.35489 -0.33687 -0.32455 -0.31264 -0.30024 -0.26565 -0.23790 -0.23466 -0.23050 -0.21388 -0.17588 -0.16086</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.15945 0.83068 0.84470 0.81130 0.97061 0.83937 1.17617 0.06837 0.05553 0.40902 1.15944 0.83086 0.85536 0.75880 0.99846 0.88331 1.13092 0.17135 0.12216 0.39117 1.15990 0.83012 0.89748 0.77520 0.89154 1.06683 0.91462 0.06239 0.22205 0.27386 1.15996 0.83010 0.90516 0.76866 0.86791 1.07261 0.91161 0.05485 0.24697 0.29940 1.15920 0.83116 0.83294 0.76278 0.96361 0.99662 1.15762 0.21569 0.18132 0.48873 1.17433 0.81403 0.76989 0.35203 0.82644 0.89117 0.85613 0.00593 0.11243 0.19640 1.17425 0.81403 0.75188 0.40275 0.90312 0.90467 0.84145 0.02001 -0.07417 0.24043 1.17439 0.81400 0.76723 0.33467 0.80493 0.95091 0.82194 -0.10028 -0.14174 0.13716 1.17439 0.81414 0.76156 0.52021 0.80254 0.99041 0.79207 0.04643 0.14570 0.21181 1.17436 0.81412 0.77053 0.27444 0.84499 0.86837 0.84956 -0.01031 0.14036 0.21775 1.17433 0.81407 0.75275 0.55014 0.93364 0.91526 0.78975 0.08053 0.11375 0.22894 1.17431 0.81410 0.74819 0.53452 0.90957 0.93163 0.80539 0.04565 0.20519 0.23413 1.17439 0.81410 0.75628 0.52051 0.90889 0.94189 0.76838 -0.00473 0.13585 0.21179 1.17439 0.81412 0.75625 0.50948 0.91236 0.92984 0.77787 0.05906 0.04125 0.23216 1.17437 0.81415 0.75498 0.51863 0.93099 0.91159 0.78257 0.15255 -0.01231 0.22135 0.49290 0.18545 0.51217 0.20993 0.50736 0.19868 0.51820 0.23125 0.51729 0.24594 0.51852 0.25031 0.51869 0.24615 0.50425 0.20409 0.49530 0.19293</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9905 -6.9940 0.3167</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0709</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.1199 -80.2313 -88.3725</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.5813 5.8900 1.3512</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7880 -0.3234 -8.4646 -12.5813 5.8900 1.3512</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.6799 -43.6766 7.3784 -18.9720 -16.3075 59.1968 10.8231 -3.9892 -9.4373 0.1274</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3097.9529 -750.1237 -178.0996 -27.3492 153.7108 -70.5518 1.2313 9.6939 -13.6916 -694.3687 -649.0875 -159.3139 -31.9507 -0.5743 12.1753</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.121293"
                                 y3="-0.570353"
                                 z3="-0.052162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.348356"
                                 y3="-1.905452"
                                 z3="-0.089908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.291874"
                                 y3="1.554485"
                                 z3="0.11804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.757283"
                                 y3="1.614052"
                                 z3="0.174231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.644324"
                                 y3="0.118927"
                                 z3="0.10137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.020506"
                                 y3="0.242281"
                                 z3="0.021693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.198195"
                                 y3="-0.618406"
                                 z3="0.004462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.490201"
                                 y3="-0.221197"
                                 z3="-0.001506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.740532"
                                 y3="-1.926668"
                                 z3="-0.094973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.27426"
                                 y3="0.350605"
                                 z3="0.110349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.813821"
                                 y3="1.164068"
                                 z3="-0.01502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5154"
                                 y3="-1.201685"
                                 z3="0.053942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.167959"
                                 y3="1.549073"
                                 z3="0.009898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.865269"
                                 y3="-0.790958"
                                 z3="0.073041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.201303"
                                 y3="0.581945"
                                 z3="0.047656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.279669"
                                 y3="-2.640004"
                                 z3="-0.413779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.250998"
                                 y3="-2.885443"
                                 z3="-0.164908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.005981"
                                 y3="1.90457"
                                 z3="-0.037011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.288345"
                                 y3="-2.272796"
                                 z3="0.112854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.415968"
                                 y3="2.615893"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.654783"
                                 y3="-1.549061"
                                 z3="0.11801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.250797"
                                 y3="0.8930"
                                 z3="0.065028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.022669"
                                 y3="-0.801668"
                                 z3="0.297741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.255795"
                                 y3="0.92869"
                                 z3="0.176844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.415798 0.000000 2.557527 3.592302 0.000000 3.620646 4.273126 1.467696 0.000000 4.817653 4.752898 3.646919 2.408656 0.000000 1.403401 2.253220 1.343429 2.218427 3.626792 0.000000 2.320676 2.255504 2.357068 2.307654 2.556677 1.458777 0.000000 1.413642 2.494959 3.302617 4.630351 6.144808 2.553233 3.709727 0.000000 2.303870 1.392347 3.516403 3.693636 3.557389 2.288316 1.389565 3.654450 0.000000 3.521981 3.700109 2.319319 1.366617 1.389543 2.258096 1.451933 4.799954 2.753261 0.000000 2.423684 3.755339 3.132965 4.597097 6.543202 2.980679 4.390201 1.422628 4.710888 5.154222 0.000000 2.478222 2.952470 4.700629 5.978631 7.280653 3.819516 4.749803 1.419670 4.319807 5.994409 2.468553 0.000000 3.711872 4.930332 4.461147 5.927877 7.942635 4.387606 5.787366 2.439028 6.015402 6.553518 1.408027 2.827445 0.000000 3.752559 4.361569 5.665620 7.046454 8.558146 4.994098 6.066306 2.443590 5.722156 7.230313 2.835194 1.411102 2.442535 0.000000 4.240782 5.187048 5.579049 7.035851 8.857899 5.232909 6.511242 2.827990 6.451270 7.479404 2.458224 2.454311 1.415826 1.413657 0.000000 2.106966 1.019252 4.510689 5.259831 5.667697 3.191811 3.225150 2.736053 2.166033 4.674276 4.121116 2.699262 5.105888 4.063557 5.096380 0.000000 3.316643 2.141507 4.551147 4.540572 3.850345 3.366243 2.273968 4.595811 1.088447 3.405119 5.739665 5.059791 7.004326 6.469328 7.328038 2.554692 0.000000 2.628335 4.043921 2.329536 3.780368 5.927361 2.621698 4.078464 2.180508 4.714348 4.555983 1.096099 3.454770 2.191513 3.931096 3.459276 4.617644 5.793833 0.000000 2.760734 2.669877 5.240808 6.369436 7.333646 4.157213 4.783073 2.204353 4.049054 6.150187 3.471824 1.096496 3.923137 2.164283 3.437035 2.108782 4.588912 4.372334 0.000000 4.583644 5.883946 4.827448 6.256437 8.438802 5.031580 6.479161 3.428944 6.872657 7.064192 2.162152 3.922730 1.095311 3.437122 2.180813 6.134510 7.899776 2.513047 5.018317 0.000000 4.641051 5.020124 6.707811 8.058981 9.447531 5.952066 6.916814 3.433961 6.409992 8.153435 3.930628 2.168349 3.438135 1.095479 2.179858 4.540328 7.039586 5.026466 2.474641 4.346882 0.000000 5.335442 6.261458 6.576239 8.041219 9.925418 6.305121 7.601019 3.922747 7.540213 8.542414 3.448578 3.445320 2.184419 2.180704 1.094758 6.117474 8.402763 4.364877 4.335975 2.517768 2.514300 0.000000 5.161035 4.818487 4.416172 3.314050 1.014496 4.145279 2.845567 6.545531 3.491743 2.102328 7.120360 7.552611 8.526149 8.890784 9.330519 5.656901 3.498331 6.616676 7.459847 9.109273 9.707933 10.414901 0.000000 5.586829 5.673313 4.013446 2.590808 1.017502 4.293356 3.431056 6.845620 4.536963 2.065209 7.076135 8.058851 8.448218 9.282337 9.464335 6.612547 4.867568 6.340971 8.195587 8.836138 10.215786 10.507248 1.750173 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7487532 0.3488080 0.2910955</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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 30723 LenC2= 5386 LenP2D= 18535.</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= 168 RedAO= T EigKep= 8.71D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24.</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">-659.007938886974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.933435141799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074503745175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.010494951896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077059810098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.791080237741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.219414714155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.237564729034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.446484491293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.235639885271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001924843763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.244128496026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008488610755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249673626667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005545130641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249782305981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108679314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249803601266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021295285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249806972817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003371551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249757771005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049201812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249757641750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249757968494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249758155296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249758215739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249758217864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249758218039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249758218057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.249758218060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-659.249758218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.565059447799e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.348154850217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125793156404e+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=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   939524096 MDV=   838648505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648505 LenY=   838619840</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=  14196 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">-3.89700585e-01 -2.75166629e+00 1.24587534e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870077 0.005597151 0.029597547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011856642 -0.003499039 -0.012944933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051866631 0.004307465 -0.013959952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047734975 -0.000812659 0.013179837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004722772 0.007615305 0.005561962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027234025 -0.021646161 -0.003755486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008949450 0.036699785 -0.003521734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006772003 -0.001060282 -0.013600276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018355730 -0.008561556 0.002773673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003841340 -0.006791992 -0.005217913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009219372 0.006681914 -0.004305728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003502442 -0.006784369 -0.001569119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002889136 0.009369685 0.000847759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005934925 -0.006454966 0.003799895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011017497 0.003657081 0.002100152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002301595 -0.003871408 0.001117479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000848775 -0.005919347 -0.001432102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399862 -0.001693931 0.000178498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003168529 -0.003944423 0.000047508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452974 0.002913791 -0.000301563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308902 -0.002822007 0.001595237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004533647 0.000985103 0.000909921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146840 -0.011140234 0.001960518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003118608 0.007175095 -0.003061181</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051866631</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012348824</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">-659.268221291785</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227740465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006448680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227648428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227790503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227799247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227804876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227805059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227805074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268227805080</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">-659.268227805</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">6.562044782493e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.339021007124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.121362546932e+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=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   939524096 MDV=   838648505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648505 LenY=   838619840</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=  14196 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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.562044782493D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1987.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:25:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.165196 -0.301838 -0.093981 -0.117235 -0.589668 0.001226 0.021596 0.436788 -0.259262 0.055817 -0.353144 -0.402673 -0.227349 -0.206787 -0.248875 0.321647 0.277896 0.293954 0.250549 0.236769 0.231170 0.235164 0.291669 0.311764</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N N C C C C C C C C C C H H H H H H H H H</array>
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               <property>
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                            dictRef="x:d"
                            size="3">-4.07108063e-01 -3.09048644e+00 -1.66102449e-01</array>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.8993 -78.8865 -93.2424</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.8893 1.9921 0.7390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4434 0.4562 -13.8997 -12.8893 1.9921 0.7390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.3874 -50.9108 -8.7650 -22.2240 -26.3352 13.9892 3.6838 0.9095 -10.1536 -2.2315</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2947.3321 -756.8631 -104.0204 -74.1303 59.9521 -88.8004 -3.4017 -13.1535 -15.7628 -716.0208 -746.3390 -171.4236 -16.7804 -9.2031 3.2508</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">-659.2682278</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.962E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.385E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.9948606,0.3391928,-10.3340534,-9.5828667,1.4810757,0.5494044</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4071081 -3.0904864 -0.1661024</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.12129328"
                        y3="-0.57035286"
                        z3="-0.05216164">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006503 0.000090063 0.000033977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013099 -0.000060810 0.000043884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032821 0.000006028 0.000016412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033422 -0.000015607 -0.000040160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010851 0.000022425 0.000029776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000045569 -0.000066192 -0.000029028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011566 0.000021635 -0.000007154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032961 0.000005340 -0.000013381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003630 0.000007598 -0.000016734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002914 0.000061184 0.000018520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000036546 0.000003283 -0.000008534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001986 -0.000039109 -0.000002138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019035 0.000007229 0.000003617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012548 0.000001517 0.000001773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000374 -0.000007474 -0.000002181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002520 -0.000008463 -0.000027652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005584 -0.000012108 0.000008506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002850 -0.000006285 0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000020643 0.000003402 0.000010593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007237 -0.000002616 -0.000005452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000195 -0.000009727 0.000001908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007275 -0.000003536 -0.000001494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001600 -0.000008483 -0.000022431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003396 0.000010708 0.000005554</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.34835567"
                        y3="-1.90545219"
                        z3="-0.08990809"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.29187405"
                        y3="1.55448484"
                        z3="0.11803982"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.75728349"
                        y3="1.61405164"
                        z3="0.17423098"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.64432359"
                        y3="0.11892725"
                        z3="0.10137009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.02050584"
                        y3="0.24228135"
                        z3="0.02169294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.19819452"
                        y3="-0.6184059"
                        z3="0.00446189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.49020126"
                        y3="-0.22119677"
                        z3="-0.00150622"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74053181"
                        y3="-1.92666766"
                        z3="-0.09497311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.27425951"
                        y3="0.3506048"
                        z3="0.1103494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81382097"
                        y3="1.16406825"
                        z3="-0.0150204"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.51539971"
                        y3="-1.20168467"
                        z3="0.05394222"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16795904"
                        y3="1.54907328"
                        z3="0.00989834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.86526922"
                        y3="-0.79095814"
                        z3="0.07304082"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.20130318"
                        y3="0.58194471"
                        z3="0.04765635"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.27966904"
                        y3="-2.64000405"
                        z3="-0.4137789"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.2509976"
                        y3="-2.88544311"
                        z3="-0.16490797"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.00598092"
                        y3="1.90457038"
                        z3="-0.03701097"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.28834454"
                        y3="-2.27279616"
                        z3="0.11285391"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.41596849"
                        y3="2.61589282"
                        z3="0.00020846"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.6547831"
                        y3="-1.54906123"
                        z3="0.11800962"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.25079717"
                        y3="0.89300044"
                        z3="0.06502816"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.02266867"
                        y3="-0.8016683"
                        z3="0.29774104"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.25579519"
                        y3="0.92869027"
                        z3="0.17684425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278162</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9N5)]</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="-0.12129"
                        y3="-0.57035"
                        z3="-0.05216"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.34836"
                        y3="-1.90545"
                        z3="-0.08991"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.29187"
                        y3="1.55449"
                        z3="0.11804"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.75728"
                        y3="1.61405"
                        z3="0.17423"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.64432"
                        y3="0.11893"
                        z3="0.10137"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.02051"
                        y3="0.24228"
                        z3="0.02169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1982"
                        y3="-0.61841"
                        z3="0.00446"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4902"
                        y3="-0.2212"
                        z3="-0.00151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74053"
                        y3="-1.92667"
                        z3="-0.09497"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.27426"
                        y3="0.35061"
                        z3="0.11035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81382"
                        y3="1.16407"
                        z3="-0.01502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5154"
                        y3="-1.20169"
                        z3="0.05394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16796"
                        y3="1.54907"
                        z3="0.0099"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.86527"
                        y3="-0.79096"
                        z3="0.07304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2013"
                        y3="0.58195"
                        z3="0.04766"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.27967"
                        y3="-2.6400"
                        z3="-0.41378"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.2510"
                        y3="-2.88544"
                        z3="-0.16491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.00598"
                        y3="1.90457"
                        z3="-0.03701"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.28835"
                        y3="-2.2728"
                        z3="0.11285"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.41597"
                        y3="2.61589"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.65478"
                        y3="-1.54906"
                        z3="0.11801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.2508"
                        y3="0.8930"
                        z3="0.06503"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.02267"
                        y3="-0.80167"
                        z3="0.29774"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.25579"
                        y3="0.92869"
                        z3="0.17684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C10H9N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</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/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/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-31524.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=000278162-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">000278162</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="24">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000114 0.000026 0.014820 0.002651</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.128144e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">902.1857395232</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.121293"
                                 y3="-0.570353"
                                 z3="-0.052162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.348356"
                                 y3="-1.905452"
                                 z3="-0.089908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.291874"
                                 y3="1.554485"
                                 z3="0.11804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.757283"
                                 y3="1.614052"
                                 z3="0.174231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.644324"
                                 y3="0.118927"
                                 z3="0.10137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.020506"
                                 y3="0.242281"
                                 z3="0.021693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.198195"
                                 y3="-0.618406"
                                 z3="0.004462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.490201"
                                 y3="-0.221197"
                                 z3="-0.001506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.740532"
                                 y3="-1.926668"
                                 z3="-0.094973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.27426"
                                 y3="0.350605"
                                 z3="0.110349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.813821"
                                 y3="1.164068"
                                 z3="-0.01502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5154"
                                 y3="-1.201685"
                                 z3="0.053942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.167959"
                                 y3="1.549073"
                                 z3="0.009898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.865269"
                                 y3="-0.790958"
                                 z3="0.073041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.201303"
                                 y3="0.581945"
                                 z3="0.047656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.279669"
                                 y3="-2.640004"
                                 z3="-0.413779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.250998"
                                 y3="-2.885443"
                                 z3="-0.164908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.005981"
                                 y3="1.90457"
                                 z3="-0.037011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.288345"
                                 y3="-2.272796"
                                 z3="0.112854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.415968"
                                 y3="2.615893"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.654783"
                                 y3="-1.549061"
                                 z3="0.11801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.250797"
                                 y3="0.8930"
                                 z3="0.065028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.022669"
                                 y3="-0.801668"
                                 z3="0.297741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.255795"
                                 y3="0.92869"
                                 z3="0.176844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.415798 0.000000 2.557527 3.592302 0.000000 3.620646 4.273126 1.467695 0.000000 4.817653 4.752898 3.646920 2.408658 0.000000 1.403401 2.253219 1.343429 2.218427 3.626792 0.000000 2.320677 2.255504 2.357069 2.307655 2.556677 1.458777 0.000000 1.413642 2.494959 3.302617 4.630350 6.144808 2.553233 3.709727 0.000000 2.303870 1.392347 3.516404 3.693637 3.557389 2.288316 1.389565 3.654450 0.000000 3.521981 3.700109 2.319319 1.366618 1.389543 2.258097 1.451933 4.799954 2.753262 0.000000 2.423685 3.755339 3.132965 4.597096 6.543203 2.980679 4.390201 1.422628 4.710888 5.154222 0.000000 2.478222 2.952470 4.700629 5.978631 7.280653 3.819517 4.749804 1.419670 4.319807 5.994410 2.468553 0.000000 3.711872 4.930332 4.461147 5.927877 7.942635 4.387606 5.787366 2.439028 6.015402 6.553518 1.408027 2.827445 0.000000 3.752559 4.361569 5.665620 7.046454 8.558146 4.994098 6.066306 2.443590 5.722156 7.230313 2.835193 1.411102 2.442534 0.000000 4.240782 5.187048 5.579048 7.035850 8.857900 5.232909 6.511243 2.827990 6.451270 7.479404 2.458224 2.454311 1.415826 1.413657 0.000000 2.106966 1.019252 4.510689 5.259831 5.667697 3.191811 3.225150 2.736053 2.166033 4.674277 4.121116 2.699262 5.105888 4.063557 5.096380 0.000000 3.316643 2.141507 4.551147 4.540572 3.850344 3.366242 2.273968 4.595811 1.088447 3.405119 5.739665 5.059791 7.004326 6.469328 7.328039 2.554692 0.000000 2.628335 4.043921 2.329536 3.780368 5.927362 2.621698 4.078464 2.180508 4.714348 4.555983 1.096099 3.454770 2.191513 3.931095 3.459276 4.617644 5.793832 0.000000 2.760735 2.669878 5.240809 6.369436 7.333646 4.157213 4.783074 2.204353 4.049055 6.150188 3.471824 1.096496 3.923137 2.164282 3.437034 2.108782 4.588913 4.372334 0.000000 4.583644 5.883946 4.827447 6.256436 8.438802 5.031580 6.479162 3.428945 6.872657 7.064192 2.162152 3.922730 1.095311 3.437122 2.180813 6.134510 7.899776 2.513047 5.018317 0.000000 4.641052 5.020124 6.707811 8.058981 9.447532 5.952066 6.916814 3.433961 6.409992 8.153436 3.930627 2.168348 3.438134 1.095479 2.179858 4.540328 7.039586 5.026465 2.474641 4.346882 0.000000 5.335443 6.261458 6.576239 8.041218 9.925418 6.305121 7.601020 3.922747 7.540213 8.542414 3.448578 3.445319 2.184419 2.180703 1.094758 6.117474 8.402763 4.364877 4.335974 2.517769 2.514299 0.000000 5.161035 4.818487 4.416173 3.314051 1.014496 4.145279 2.845567 6.545531 3.491743 2.102328 7.120360 7.552611 8.526149 8.890784 9.330519 5.656901 3.498331 6.616676 7.459848 9.109272 9.707934 10.414901 0.000000 5.586828 5.673313 4.013446 2.590809 1.017501 4.293356 3.431055 6.845620 4.536962 2.065208 7.076135 8.058851 8.448217 9.282337 9.464334 6.612547 4.867567 6.340971 8.195588 8.836138 10.215785 10.507248 1.750172 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9N5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.170522"
                                 y3="0.541349"
                                 z3="0.058985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.301233"
                                 y3="1.876166"
                                 z3="0.045094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.240077"
                                 y3="-1.590812"
                                 z3="-0.012048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.705768"
                                 y3="-1.654832"
                                 z3="-0.054269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.594887"
                                 y3="-0.160777"
                                 z3="-0.028623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.970344"
                                 y3="-0.275342"
                                 z3="0.027765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.149418"
                                 y3="0.58357"
                                 z3="0.018552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.539626"
                                 y3="0.192428"
                                 z3="0.01213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.693364"
                                 y3="1.895506"
                                 z3="0.060158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.224517"
                                 y3="-0.390592"
                                 z3="-0.038711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.865844"
                                 y3="-1.190606"
                                 z3="0.080455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.56259"
                                 y3="1.1713"
                                 z3="-0.091875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.220443"
                                 y3="-1.574301"
                                 z3="0.060914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.913011"
                                 y3="0.76214"
                                 z3="-0.104504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.251713"
                                 y3="-0.608033"
                                 z3="-0.024928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.327954"
                                 y3="2.624433"
                                 z3="0.333357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.205005"
                                 y3="2.855595"
                                 z3="0.094326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.059539"
                                 y3="-1.930762"
                                 z3="0.139398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.333149"
                                 y3="2.238714"
                                 z3="-0.193306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.470447"
                                 y3="-2.639435"
                                 z3="0.112825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.700781"
                                 y3="1.518903"
                                 z3="-0.186991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.301601"
                                 y3="-0.917981"
                                 z3="-0.037609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.976406"
                                 y3="0.750333"
                                 z3="-0.259977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.20546"
                                 y3="-0.973878"
                                 z3="-0.065726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7487531 0.3488080 0.2910955</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= 5886 NPrTT= 30723 LenC2= 5386 LenP2D= 18535.</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= 168 RedAO= T EigKep= 8.71D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24.</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">-659.007832586639</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.909259617809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098572968830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.034952302791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125692684981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.514884573901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.520067728889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.237843526006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.722958952104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.234952108216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002891417790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.221115600995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013836507220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.267530225340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046414624345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268193916055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663690715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268240209742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046293688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268254155924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013946182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232052629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022103295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268230343635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001708994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232431557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002087922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232450212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232485946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232490619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232490891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232490974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.268232490959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-659.268232491</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.562044708450e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.339020960336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.121362517476e+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=103289188.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105562 IEndB=      105562 NGot=   939524096 MDV=   838648229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648229 LenY=   838619564</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=  14196 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523684 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=103190885.</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= 14196 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.04D-15 1.33D-09 XBig12= 1.10D+03 2.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 2.22D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 1.61D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 9.13D-04 3.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 1.92D-07 3.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 1.77D-11 2.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 2.33D-15 3.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 362 with 75 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 159.14 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">270.555 0.064 150.328 0.789 -0.793 56.527</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">536.939 -18.105 377.009 3.739 -2.568 84.525</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">PT1092.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:29:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.10734 -14.10632 -14.00267 -13.98623 -13.97965 -9.98451 -9.97084 -9.95649 -9.95420 -9.92542 -9.92227 -9.91993 -9.91373 -9.91074 -9.90864 -1.00513 -0.90095 -0.83798 -0.82191 -0.77690 -0.74420 -0.69608 -0.68781 -0.68185 -0.61040 -0.59718 -0.57434 -0.54133 -0.52352 -0.50853 -0.47985 -0.47775 -0.45783 -0.44435 -0.43593 -0.41327 -0.40209 -0.39806 -0.38592 -0.36511 -0.35351 -0.33762 -0.32884 -0.31466 -0.29823 -0.26354 -0.23704 -0.22398 -0.21915 -0.20564 -0.18499 -0.15000</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.08385 -0.04766 -0.03160 0.00660 0.03499 0.03863 0.05121 0.07387 0.08509 0.09365 0.09833 0.11150 0.12314 0.12432 0.13629 0.14188 0.15723 0.16331 0.18638 0.19633 0.21174 0.22064 0.22429 0.23511 0.24712 0.24855 0.26169 0.26810 0.27080 0.28195 0.28790 0.30769 0.31383 0.32316 0.32789 0.33375 0.34351 0.35577 0.35806 0.36390 0.37428 0.37977 0.38756 0.39181 0.39720 0.40964 0.42126 0.42497 0.44057 0.45113 0.45780 0.46164 0.47469 0.48580 0.50728 0.51595 0.52336 0.53533 0.55238 0.55776 0.58729 0.60690 0.61927 0.62524 0.63672 0.64394 0.65081 0.65990 0.68031 0.70130 0.71215 0.72279 0.75810 0.79670 0.81132 0.87491 0.88742 0.90531 0.91166 0.93116 0.93896 0.95053 0.96506 0.98024 0.98509 1.02960 1.04895 1.05658 1.10525 1.12434 1.15313 1.16916 1.23655 1.27200 1.32269 1.38189 1.41642 1.46155 1.47933 1.52070 1.55822 22.26825 22.35369 22.53720 22.54516 22.55544 22.58975 22.62194 22.67149 22.70749 22.76419 31.38668 31.46950 31.49387 31.55624 31.57289</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.176004 -0.272141 -0.152048 -0.150487 -0.638433 0.077622 -0.028207 0.488051 -0.245728 0.127590 -0.360096 -0.420602 -0.226501 -0.205166 -0.254593 0.325884 0.270180 0.322942 0.200133 0.233191 0.227649 0.232130 0.302953 0.321677</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.176004 0.053744 -0.152048 -0.150487 -0.013802 0.077622 -0.028207 0.488051 0.024453 0.127590 -0.037154 -0.220469 0.006690 0.022483 -0.022463</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">-4.02818867e-01 3.09527677e+00 3.48151529e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70555406e+02 6.40526935e-02 1.50328082e+02 7.89267166e-01 -7.93493690e-01 5.65270172e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.8597 0.0007 0.0008 0.0009 9.2512 10.7804 45.3440 57.3853 113.0492</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">45.3143 57.2702 113.0418 146.2187 173.7672 225.3791 242.0648 263.8813 285.7248 306.0431 379.2033 391.8789 407.2908 452.9648 486.1652 512.1262 577.9476 603.0317 610.0706 627.3675 679.1603 689.3334 692.9669 726.6259 751.9534 797.4100 821.6015 822.9824 887.9489 903.4473 959.1605 967.7329 980.0928 1002.1795 1024.6990 1030.6325 1049.1653 1069.0250 1102.2739 1174.3380 1183.8581 1204.5804 1246.0245 1293.0003 1335.0463 1349.0706 1380.9057 1393.0491 1445.3919 1453.5230 1468.9216 1502.7179 1535.4374 1590.4486 1609.0006 1614.0559 1634.9216 3119.7329 3127.5095 3140.3995 3151.5275 3170.6031 3225.1465 3560.0545 3584.1064 3709.5771</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.3409 4.8262 5.2850 1.3123 3.9178 7.4189 2.4358 3.7926 1.9453 3.5886 3.9872 4.8152 2.8275 1.3672 3.3564 3.5007 4.3011 8.6308 6.4189 6.2715 7.8717 2.0025 6.3724 6.9949 1.7806 8.1911 1.3998 1.2939 7.2646 1.3750 6.5858 1.3494 5.9172 1.3119 2.5689 2.0978 2.7484 2.8534 1.5875 1.2232 1.8960 1.1991 2.2766 3.5477 1.5555 2.2976 4.7173 5.1681 2.9480 2.2083 3.9859 3.1913 5.5039 6.3672 1.9489 2.7832 4.3935 1.0873 1.0915 1.0901 1.0956 1.1011 1.0989 1.0449 1.0819 1.1034</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0053 0.0093 0.0398 0.0165 0.0697 0.2220 0.0841 0.1556 0.0936 0.1980 0.3378 0.4357 0.2764 0.1653 0.4674 0.5410 0.8465 1.8492 1.4076 1.4543 2.1393 0.5606 1.8029 2.1760 0.5932 3.0687 0.5567 0.5163 3.3747 0.6612 3.5698 0.7446 3.3489 0.7763 1.5892 1.3129 1.7824 1.9213 1.1364 0.9939 1.5656 1.0251 2.0825 3.4946 1.6335 2.4638 5.2999 5.9090 3.6287 2.7488 5.0673 4.2459 7.6451 9.4894 2.9726 4.2720 6.9192 6.2349 6.2903 6.3343 6.4111 6.5217 6.7343 7.8027 8.1884 8.9464</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.8957 12.4221 1.5671 134.0948 4.4419 9.2864 98.4148 3.2299 108.8246 38.7189 53.8878 8.2755 9.7177 109.7263 8.7031 7.4384 1.6080 12.9134 0.5215 0.6731 13.6765 42.4466 1.7996 8.3808 81.9552 38.6465 33.8676 0.6404 29.1719 9.2445 2.0937 0.5944 2.8324 2.2525 2.9576 4.7189 22.9368 25.8328 5.0365 7.9087 43.7509 9.5808 36.5564 161.6561 9.9644 14.5912 6.5199 35.6334 89.6598 2.7661 104.9523 212.0949 83.4728 27.3202 67.9448 299.6702 308.4161 16.5432 6.5405 5.1194 20.8919 28.9907 4.2611 103.7582 55.5853 28.5988</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.02 -0.18 0.01 0.01 -0.14 -0.01 0.01 -0.06 -0.01 -0.01 0.07 0.00 -0.02 0.21 0.00 0.01 -0.11 0.00 0.00 -0.03 0.00 0.01 -0.07 0.01 0.01 -0.08 0.00 -0.01 0.09 0.02 0.00 -0.18 -0.03 0.01 0.15 0.02 -0.01 -0.08 -0.02 0.00 0.25 0.00 -0.02 0.14 -0.03 0.05 -0.36 0.01 0.00 -0.07 0.04 0.01 -0.32 -0.07 0.03 0.27 0.04 -0.02 -0.16 -0.04 0.00 0.43 0.00 -0.03 0.22 0.03 -0.03 0.22 0.00 -0.03 0.29 0.00 0.02 0.14 0.01 0.02 -0.03 -0.02 0.01 0.25 -0.02 -0.01 0.13 -0.01 -0.02 -0.19 -0.01 0.01 0.14 0.00 0.00 -0.04 0.00 0.02 0.08 0.01 0.01 -0.15 -0.01 -0.01 -0.03 0.02 0.00 -0.11 -0.01 0.01 0.19 0.03 -0.02 -0.23 -0.01 -0.01 0.07 0.02 -0.03 -0.15 0.03 0.07 -0.15 0.02 0.01 -0.29 0.03 0.01 -0.17 -0.04 0.04 0.39 0.05 -0.03 -0.39 -0.02 -0.01 0.16 0.02 -0.05 -0.25 -0.02 -0.05 -0.32 -0.02 -0.03 -0.16 0.00 -0.16 0.00 -0.06 -0.13 -0.03 0.15 -0.09 0.05 0.17 0.02 0.05 0.04 0.22 -0.03 0.05 -0.11 0.01 0.00 -0.03 -0.01 -0.01 -0.10 -0.02 -0.07 -0.06 -0.03 0.07 0.07 0.01 -0.15 -0.07 -0.06 0.07 0.00 0.02 -0.20 0.07 -0.04 0.03 0.14 0.05 -0.11 0.18 0.02 -0.08 -0.18 0.06 -0.12 -0.03 -0.04 -0.23 -0.15 -0.08 0.16 -0.02 0.03 -0.31 0.10 -0.08 0.11 0.23 0.09 -0.14 0.28 0.04 -0.06 0.28 0.03 0.15 0.30 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.04 0.01 0.00 0.02 0.00 0.01 -0.02 0.02 0.01 0.11 0.00 0.00 -0.03 0.00 0.01 -0.07 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.07 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.02 -0.24 -0.92 -0.07 -0.08 0.23 0.00 0.01 -0.08 0.00 0.01 0.06 -0.01 0.01 0.12 -0.02 0.00 0.11 0.00 -0.01 -0.18 -0.01 0.01 0.05 0.00 0.00 0.08 0.01 0.00 -0.19 0.00 0.00 0.17 -0.01 -0.01 0.04 0.02 0.00 -0.20 0.00 0.00 -0.18 0.02 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 0.18 -0.01 -0.03 0.17 0.01 0.00 0.28 0.03 0.00 -0.27 0.00 -0.01 -0.27 0.03 0.00 0.04 -0.02 -0.01 0.11 0.00 0.00 0.40 -0.05 -0.07 -0.50 -0.03 -0.03 -0.24 0.00 0.01 -0.18 0.04 -0.02 0.31 0.00 -0.03 0.07 0.01 -0.04 0.31 -0.03 0.05 -0.10 -0.01 -0.01 -0.35 -0.01 -0.03 -0.36 -0.01 0.04 0.03 0.02 -0.02 0.09 -0.01 -0.02 -0.02 0.01 0.04 0.09 -0.03 0.03 0.06 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.01 -0.02 -0.09 -0.04 0.01 0.03 0.04 -0.05 0.35 0.03 0.06 0.14 -0.05 0.04 0.08 0.05 0.00 0.03 -0.03 -0.02 -0.04 0.02 -0.05 -0.19 -0.07 0.18 0.40 0.10 0.15 0.17 0.00 0.00 0.18 -0.03 0.02 0.05 -0.03 0.02 0.03 -0.02 0.00 0.00 -0.02 -0.02 0.08 -0.01 0.01 0.00 -0.01 0.02 -0.15 0.02 -0.03 -0.03 -0.01 0.01 -0.10 -0.02 0.00 -0.09 0.02 -0.03 -0.10 0.04 -0.01 -0.09 0.01 -0.01 -0.03 0.03 0.01 0.01 0.02 0.01 0.10 0.10 -0.08 0.66 -0.01 0.01 -0.13 0.01 -0.04 -0.14 0.08 -0.03 -0.19 0.00 -0.01 -0.04 0.04 0.01 0.01 0.02 0.03 0.22 0.05 0.03 0.45 0.00 -0.01 0.29 0.00 0.01 0.02 0.05 0.00 -0.06 -0.08 -0.10 -0.01 -0.03 -0.09 -0.03 -0.14 0.27 0.04 -0.07 -0.08 0.03 -0.07 -0.12 0.03 0.02 0.07 0.00 0.05 -0.10 0.00 -0.08 -0.07 0.00 0.09 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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N5/c11-9-8-6-12-15(10(8)14-13-9)7-4-2-1-3-5-7/h1-6,12H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,8,7,10,6,5,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:24NNN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s3;;s1s3;s6;s1;s2s7;s4s5s7;s8;s8;s11;s12;s13s14;s2;s9;s11;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
