<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.3229"
                        y3="-0.6401"
                        z3="-0.0012"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.3661"
                        y3="-0.5570"
                        z3="0.0013"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0212"
                        y3="-0.5668"
                        z3="-0.0016"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2575"
                        y3="-2.6234"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.1416"
                        y3="-2.6658"
                        z3="-0.0011"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.1713"
                        y3="3.8431"
                        z3="-0.0049"/>
                  <atom elementType="N" id="a7" x3="3.9887" y3="3.9968" z3="0.0049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4410"
                        y3="0.8003"
                        z3="-0.0019"/>
                  <atom elementType="C" id="a9" x3="2.4119" y3="0.8716" z3="0.0007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1114"
                        y3="-1.3110"
                        z3="-0.0019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1561"
                        y3="-1.2844"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9054"
                        y3="1.2258"
                        z3="0.0081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.8534"
                        y3="1.3695"
                        z3="-0.0056"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0686"
                        y3="-3.2475"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0951"
                        y3="-4.7381"
                        z3="0.0027"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0529"
                        y3="2.6888"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9278"
                        y3="2.8381"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.9452"
                        y3="1.2125"
                        z3="-0.8900"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9332"
                        y3="1.2153"
                        z3="0.8782"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8959"
                        y3="1.2649"
                        z3="0.8861"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8890"
                        y3="1.2650"
                        z3="-0.8807"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.1615"
                        y3="-1.2094"
                        z3="-0.0016"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.2213"
                        y3="-1.1010"
                        z3="0.0029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4199"
                        y3="0.8038"
                        z3="-0.8638"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4050"
                        y3="0.8133"
                        z3="0.8931"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.3859"
                        y3="0.9750"
                        z3="0.8685"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3759"
                        y3="0.9818"
                        z3="-0.8886"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7938"
                        y3="-5.1444"
                        z3="-0.4901"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9769"
                        y3="-5.1117"
                        z3="-0.5272"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.1233"
                        y3="-5.1050"
                        z3="1.0329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1538999999999</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/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/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-19229.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=000035236.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 12 12 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 10 22 9 11 23 10 11 11 14 10 14 16 17 12 18 19 13 20 21 16 24 25 17 26 27 15 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4452 1.3849 1.0136 1.4293 1.4118 1.0136 1.3552 1.3427 1.3428 1.3428 1.3551 1.3427 1.1604 1.1603 1.525 1.0975 1.0976 1.5251 1.0977 1.0977 1.4704 1.0968 1.0968 1.4705 1.0969 1.0968 1.4908 1.0946 1.0945 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 10 9 9 11 10 11 10 1 1 1 12 12 18 2 2 2 13 13 20 1 1 3 2 2 3 8 8 8 16 16 24 9 9 9 17 17 26 4 4 5 14 14 14 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 22 22 11 23 23 11 14 14 12 18 19 18 19 19 13 20 21 20 21 21 3 5 5 3 4 4 16 24 25 24 25 25 17 26 27 26 27 27 5 15 15 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">123.6639 119.4841 116.8519 122.8486 120.6245 116.5268 114.3869 113.3661 114.395 110.8885 109.7434 109.7945 109.5314 109.4824 107.329 110.8913 110.0427 110.0756 109.31 109.2638 107.1768 117.7155 117.6996 124.5848 116.6823 116.6817 126.6359 111.9562 109.7478 109.7404 109.3783 109.4209 106.4426 111.9539 109.7635 109.767 109.355 109.3993 106.4477 126.6313 116.6782 116.6905 110.846 110.775 109.7285 108.0351 108.6887 108.7041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">6 7 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">16 17 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">12 13 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">7 6 7 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0994</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1085</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9969</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9972</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 10 10 22 22 22 8 8 22 22 11 11 11 23 23 23 9 9 23 23 11 11 10 10 14 14 11 11 14 14 10 10 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 14 14 10 10 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">12 18 19 12 18 19 3 5 3 5 13 20 21 13 20 21 3 4 3 4 1 5 2 4 2 3 5 15 1 3 4 15 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-179.6405 59.2173 -58.5259 0.4544 -120.6878 121.569 0.0822 179.9992 179.9895 -0.0934 -179.6437 59.2912 -58.6147 0.335 -120.7301 121.364 -0.0788 -179.9973 179.9416 0.0232 179.9242 0.0134 -179.925 -0.0158 179.9204 0.0112 -0.0037 -179.9205 -179.918 -0.0072 0.002 179.9188 -179.7149 -58.0581 58.5794 -58.4479 63.209 179.8464 58.9866 -179.3565 -62.7191 -179.7213 -58.0847 58.5835 -58.225 63.4116 -179.9202 58.7719 -179.5915 -62.9234 -151.2212 -31.3019 88.7256 28.8536 148.7729 -91.1997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7164 LenP2D= 23209.</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= 196 RedAO= T EigKep= 2.46D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 6 out of a maximum of 148</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00434 0.00435 0.00887 0.01091 0.01157 0.01157 0.01158 0.01303 0.01390 0.01392 0.01536 0.01667 0.01893 0.02072 0.02145 0.02309 0.02425 0.02448 0.04605 0.04660 0.05379 0.05488 0.05489 0.05588 0.06006 0.06024 0.07175 0.07572 0.07846 0.09005 0.09034 0.12537 0.12570 0.15478 0.15870 0.16000 0.16000 0.16000 0.16000 0.16003 0.16052 0.16112 0.21788 0.21861 0.21994 0.22174 0.22318 0.23183 0.24392 0.24905 0.24997 0.25000 0.25185 0.27159 0.29851 0.30017 0.33459 0.33937 0.33946 0.33961 0.33975 0.34028 0.34037 0.34037 0.34168 0.34289 0.34331 0.34517 0.35602 0.35685 0.38877 0.39677 0.43943 0.45375 0.45418 0.48172 0.50310 0.51061 0.53651 0.55778 0.56238 0.58070 1.19687 1.27571</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45820597D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00131483 0.00000239 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000149 0.00000055 0.00000055</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.77224 2.59102 1.93000 2.77091 2.59166 1.93007 2.59199 2.59183 2.60959 2.58534 2.61009 2.58477 2.25422 2.25425 2.92927 2.08947 2.08924 2.92979 2.08960 2.08941 2.78088 2.09330 2.09321 2.78075 2.09328 2.09319 2.84529 2.08061 2.08102 2.09092 2.15028 2.11750 2.01540 2.15084 2.11807 2.01428 1.98209 2.00546 2.00530 1.90245 1.92520 1.92405 1.92445 1.92459 1.86305 1.90260 1.92550 1.92485 1.92400 1.92420 1.86263 2.05916 2.02647 2.19756 2.05937 2.02626 2.19754 1.95402 1.92035 1.92016 1.89604 1.89633 1.87497 1.95414 1.92007 1.91990 1.89626 1.89660 1.87492 2.17841 2.05184 2.05273 1.92562 1.92575 1.91713 1.93223 1.88228 1.87975 3.13897 3.13908 3.14123 3.14120 -3.13359 1.03430 -1.01885 0.01084 -2.10445 2.12559 0.00036 -3.13875 3.13926 0.00016 -3.13553 1.03264 -1.02066 0.00685 -2.10817 2.12172 0.00122 3.14021 -3.14111 -0.00212 3.14126 -0.00310 -3.14134 0.00314 3.14133 -0.00311 0.00294 -3.11623 -3.14129 0.00302 -0.00290 3.11626 -3.14088 -1.03062 1.03182 -1.02513 1.08513 -3.13561 1.02788 3.13814 -1.08260 -3.14030 -1.02988 1.03216 -1.02436 1.08605 -3.13509 1.02763 3.13805 -1.08309 -2.67334 -0.53269 1.53706 0.48903 2.62968 -1.58375</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00003 0.00010 0.00002 0.00035 -0.00015 0.00000 -0.00015 -0.00008 0.00015 -0.00009 0.00014 0.00003 -0.00051 -0.00054 0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 -0.00009 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 0.00014 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00006 -0.00006 0.00012 0.00009 -0.00006 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00002 0.00003 0.00001 0.00010 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00007 -0.00002 -0.00005 0.00006 0.00006 -0.00007 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00001 -0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00005 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00001 0.00007 -0.00002 0.00003 0.00015 -0.00002 -0.00004 -0.00003 0.00007 -0.00003 0.00005 -0.00002 -0.00007 -0.00007 -0.00004 -0.00003 -0.00003 -0.00006 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 0.00001 -0.00004 -0.00004 0.00008 -0.00003 -0.00003 -0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00008 0.00003 0.00001 0.00005 0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00002 0.00005 -0.00005 0.00006 -0.00001 -0.00008 0.00011 -0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00006 0.00004 0.00002 0.00007 0.00005 0.00001 -0.00004 -0.00005 -0.00004 -0.00011 -0.00019 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00000 0.00005 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00005 0.00003 -0.00002 -0.00003 0.00002 0.00007 0.00002 -0.00007 0.00007 -0.00008 -0.00002 0.00007 -0.00007 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 0.00000 0.00002 -0.00001 -0.00009 -0.00006 -0.00008 0.00005 0.00008 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00012 0.00024 0.00005 0.00101 -0.00041 0.00000 -0.00029 -0.00006 0.00046 -0.00016 0.00039 0.00010 -0.00039 -0.00042 0.00013 -0.00007 -0.00011 -0.00015 -0.00018 -0.00019 -0.00023 -0.00021 -0.00021 -0.00020 -0.00021 -0.00020 0.00050 -0.00009 -0.00006 0.00011 0.00004 -0.00004 0.00000 -0.00020 -0.00055 0.00075 0.00031 -0.00024 -0.00018 -0.00019 0.00001 0.00004 -0.00008 -0.00002 0.00025 -0.00045 -0.00014 -0.00030 0.00020 0.00022 0.00049 0.00039 -0.00026 -0.00013 0.00003 0.00008 -0.00011 -0.00013 0.00012 0.00008 -0.00007 -0.00012 0.00014 -0.00008 0.00016 0.00015 -0.00015 -0.00026 0.00019 0.00035 -0.00005 -0.00021 0.00041 0.00043 -0.00051 -0.00012 -0.00013 -0.00012 -0.00001 -0.00031 0.00258 0.00351 0.00086 0.00107 0.00073 0.00116 0.00137 0.00103 0.00106 -0.00121 0.00078 -0.00149 0.00018 0.00031 -0.00002 0.00053 0.00066 0.00033 -0.00049 0.00161 -0.00082 0.00128 -0.00069 0.00183 0.00049 -0.00183 -0.00216 0.00012 0.00191 -0.00309 0.00236 -0.00012 -0.00191 0.00309 -0.00030 -0.00040 -0.00011 -0.00046 -0.00056 -0.00027 -0.00020 -0.00030 -0.00002 -0.00051 -0.00065 -0.00023 -0.00084 -0.00098 -0.00056 0.00001 -0.00012 0.00029 0.00190 0.00233 0.00213 -0.00273 -0.00231 -0.00251</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00010 0.00031 0.00003 0.00104 -0.00026 -0.00002 -0.00033 -0.00008 0.00053 -0.00019 0.00044 0.00007 -0.00046 -0.00049 0.00009 -0.00010 -0.00014 -0.00021 -0.00022 -0.00023 -0.00023 -0.00025 -0.00025 -0.00019 -0.00025 -0.00025 0.00058 -0.00012 -0.00009 0.00009 0.00007 -0.00008 0.00000 -0.00016 -0.00063 0.00079 0.00032 -0.00019 -0.00014 -0.00014 -0.00001 0.00001 -0.00010 -0.00004 0.00030 -0.00040 -0.00018 -0.00034 0.00019 0.00021 0.00054 0.00034 -0.00020 -0.00014 -0.00005 0.00019 -0.00014 -0.00012 0.00009 0.00005 -0.00006 -0.00011 0.00014 -0.00006 0.00013 0.00011 -0.00014 -0.00024 0.00020 0.00029 -0.00002 -0.00019 0.00047 0.00048 -0.00050 -0.00016 -0.00017 -0.00016 -0.00012 -0.00049 0.00257 0.00351 0.00088 0.00110 0.00074 0.00119 0.00141 0.00105 0.00106 -0.00116 0.00076 -0.00146 0.00018 0.00032 -0.00003 0.00054 0.00068 0.00033 -0.00049 0.00156 -0.00083 0.00123 -0.00065 0.00181 0.00047 -0.00181 -0.00209 0.00015 0.00183 -0.00302 0.00228 -0.00014 -0.00184 0.00302 -0.00032 -0.00041 -0.00014 -0.00049 -0.00058 -0.00031 -0.00021 -0.00030 -0.00003 -0.00052 -0.00065 -0.00025 -0.00088 -0.00101 -0.00061 0.00002 -0.00011 0.00029 0.00182 0.00226 0.00205 -0.00268 -0.00223 -0.00245</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.77234 2.59133 1.93003 2.77195 2.59140 1.93004 2.59166 2.59175 2.61012 2.58515 2.61053 2.58484 2.25376 2.25376 2.92936 2.08938 2.08911 2.92958 2.08938 2.08918 2.78065 2.09305 2.09296 2.78055 2.09303 2.09295 2.84587 2.08049 2.08093 2.09101 2.15035 2.11742 2.01541 2.15068 2.11743 2.01507 1.98241 2.00527 2.00517 1.90231 1.92518 1.92406 1.92435 1.92455 1.86335 1.90220 1.92532 1.92451 1.92419 1.92441 1.86317 2.05950 2.02627 2.19742 2.05933 2.02645 2.19741 1.95390 1.92045 1.92021 1.89599 1.89622 1.87511 1.95408 1.92020 1.92001 1.89612 1.89635 1.87512 2.17869 2.05182 2.05254 1.92609 1.92623 1.91663 1.93208 1.88211 1.87959 3.13885 3.13858 3.14381 3.14471 -3.13272 1.03540 -1.01811 0.01203 -2.10304 2.12664 0.00141 -3.13991 3.14002 -0.00130 -3.13534 1.03296 -1.02069 0.00739 -2.10750 2.12204 0.00073 -3.14141 3.14125 -0.00090 3.14060 -0.00129 -3.14087 0.00133 3.13923 -0.00296 0.00477 -3.11924 -3.13901 0.00288 -0.00473 3.11927 -3.14120 -1.03103 1.03168 -1.02562 1.08455 -3.13593 1.02767 3.13784 -1.08264 -3.14082 -1.03053 1.03191 -1.02525 1.08504 -3.13570 1.02765 3.13794 -1.08280 -2.67153 -0.53043 1.53911 0.48635 2.62745 -1.58620</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">0.000544 0.000084 0.006380 0.001314</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">-1.855613e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 12 12 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 10 22 9 11 23 10 11 11 14 10 14 16 17 12 18 19 13 20 21 16 24 25 17 26 27 15 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.467 1.3711 1.0213 1.4663 1.3714 1.0213 1.3716 1.3715 1.3809 1.3681 1.3812 1.3678 1.1929 1.1929 1.5501 1.1057 1.1056 1.5504 1.1058 1.1057 1.4716 1.1077 1.1077 1.4715 1.1077 1.1077 1.5057 1.101 1.1012 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 10 9 9 11 10 11 10 1 1 1 12 12 18 2 2 2 13 13 20 1 1 3 2 2 3 8 8 8 16 16 24 9 9 9 17 17 26 4 4 5 14 14 14 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 22 22 11 23 23 11 14 14 12 18 19 18 19 19 13 20 21 20 21 21 3 5 5 3 4 4 16 24 25 24 25 25 17 26 27 26 27 27 5 15 15 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">123.2019 121.3238 115.4741 123.234 121.3562 115.4098 113.5656 114.9042 114.8955 109.0025 110.3057 110.2402 110.2629 110.2707 106.7451 109.011 110.323 110.2856 110.2372 110.2488 106.721 117.9809 116.1082 125.9107 117.9935 116.0963 125.91 111.9573 110.0282 110.0171 108.6353 108.6515 107.4277 111.964 110.0118 110.0019 108.6478 108.667 107.425 124.8136 117.5616 117.613 110.3296 110.3374 109.8433 110.7089 107.8468 107.702</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">6 7 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">16 17 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">12 13 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">7 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8498</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.856</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9795</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 10 10 22 22 22 8 8 22 22 11 11 11 23 23 23 9 9 23 23 11 11 10 10 14 14 11 11 14 14 10 10 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 14 14 10 10 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">12 18 19 12 18 19 3 5 3 5 13 20 21 13 20 21 3 4 3 4 1 5 2 4 2 3 5 15 1 3 4 15 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-179.5417 59.2608 -58.3756 0.6211 -120.5763 121.7872 0.0203 -179.837 179.8663 0.009 -179.6524 59.1657 -58.4796 0.3925 -120.7894 121.5653 0.0701 -180.0792 180.0276 -0.1217 179.9808 -0.1774 -179.9854 0.1801 179.9847 -0.178 0.1682 -178.5466 -179.9826 0.173 -0.1659 178.5483 -179.9592 -59.0503 59.119 -58.7357 62.1732 -179.6575 58.8933 179.8023 -62.0285 -179.9259 -59.008 59.1386 -58.6916 62.2263 -179.6271 58.8789 179.7968 -62.0566 -153.1712 -30.521 88.0672 28.0196 150.6698</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-2.3229"
                                 y3="-0.6401"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.3661"
                                 y3="-0.5570"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.0212"
                                 y3="-0.5668"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.2575"
                                 y3="-2.6234"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.1416"
                                 y3="-2.6658"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.1713"
                                 y3="3.8431"
                                 z3="-0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="3.9887" y3="3.9968" z3="0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4410"
                                 y3="0.8003"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.4119" y3="0.8716" z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1114"
                                 y3="-1.3110"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1561"
                                 y3="-1.2844"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9054"
                                 y3="1.2258"
                                 z3="0.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.8534"
                                 y3="1.3695"
                                 z3="-0.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0686"
                                 y3="-3.2475"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.0951"
                                 y3="-4.7381"
                                 z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0529"
                                 y3="2.6888"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9278"
                                 y3="2.8381"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.9452"
                                 y3="1.2125"
                                 z3="-0.8900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.9332"
                                 y3="1.2153"
                                 z3="0.8782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.8959"
                                 y3="1.2649"
                                 z3="0.8861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8890"
                                 y3="1.2650"
                                 z3="-0.8807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.1615"
                                 y3="-1.2094"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2213"
                                 y3="-1.1010"
                                 z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.4199"
                                 y3="0.8038"
                                 z3="-0.8638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.4050"
                                 y3="0.8133"
                                 z3="0.8931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.3859"
                                 y3="0.9750"
                                 z3="0.8685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.3759"
                                 y3="0.9818"
                                 z3="-0.8886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7938"
                                 y3="-5.1444"
                                 z3="-0.4901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.9769"
                                 y3="-5.1117"
                                 z3="-0.5272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.1233"
                                 y3="-5.1050"
                                 z3="1.0329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1538999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3566254 0.2974029 0.1629886</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1538999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.698350 0.000000 2.350745 2.351117 0.000000 4.104169 2.335382 2.451494 0.000000 2.335473 4.104703 2.451813 2.424719 0.000000 4.901269 8.026574 6.155910 8.550106 7.228997 0.000000 8.028482 4.900920 6.157303 7.228650 8.551477 8.603134 0.000000 1.467004 5.028353 2.818008 5.075971 3.718982 3.547090 7.413395 0.000000 5.029132 1.466305 2.818872 3.718423 5.076733 7.412169 3.547417 4.924533 0.000000 1.371108 3.558696 1.371624 2.733376 1.381200 6.043996 7.502542 2.496980 4.188116 0.000000 3.558264 1.371446 1.371539 1.380935 2.733581 7.500894 6.044381 4.187202 2.497031 2.294929 0.000000 2.456787 6.577458 4.335987 6.475143 4.766444 2.664457 8.676803 1.550104 6.436449 3.773507 5.694012 0.000000 6.578506 2.456581 4.337095 4.765972 6.475950 8.675944 2.664405 6.436820 1.550377 5.695115 3.773858 7.925051 0.000000 3.558913 3.559299 2.764535 1.368103 1.367802 8.360360 8.360848 4.813341 4.813507 2.317148 2.317290 6.015671 6.015856 0.000000 4.794386 4.793888 4.269978 2.458651 2.459064 9.682751 9.682205 6.155682 6.154971 3.701187 3.700809 7.217388 7.216407 1.505662 0.000000 3.770823 7.294973 5.253953 7.576743 6.106217 1.192880 8.535684 2.504844 6.867109 4.980314 6.621970 1.471579 8.243961 7.284298 8.564915 0.000000 7.296477 3.770456 5.255190 6.105765 7.577833 8.535227 1.192900 6.867919 2.505114 6.623350 4.980626 8.244384 1.471508 7.284610 8.564139 8.302906 0.000000 2.121433 4.790227 2.805171 5.126535 4.094577 3.618192 6.845668 1.105700 4.534919 2.818384 4.117275 2.193758 5.992015 5.042827 6.440603 2.763321 6.342023 0.000000 2.120522 4.775557 2.792521 5.117351 4.091688 3.619731 6.831859 1.105580 4.518370 2.811714 4.104580 2.193768 5.978543 5.036947 6.427666 2.764597 6.328017 1.774622 0.000000 4.790109 2.121093 2.805463 4.095304 5.127849 6.842435 3.617783 4.533682 1.105769 4.117476 2.818173 5.989956 2.193721 5.043691 6.432193 6.339297 2.762943 4.312547 3.911539 0.000000 4.778586 2.120549 2.795109 4.091358 5.119261 6.832631 3.619683 4.520441 1.105670 4.107648 2.813212 5.980525 2.193796 5.038052 6.436643 6.329394 2.764513 3.914574 4.280652 1.774472 0.000000 1.021313 5.559559 3.251566 4.621687 2.439053 5.214756 9.049402 2.180138 6.004859 2.031648 4.326037 2.572052 7.549582 3.796734 4.789732 4.028274 8.307384 2.903322 2.908113 5.778485 5.766862 0.000000 5.558925 1.021348 3.251425 2.437922 4.621125 9.047509 5.214879 6.003810 2.179859 4.325689 2.031278 7.548273 2.572256 3.795979 4.787709 8.305790 4.028378 5.778090 5.763971 2.904285 2.907389 6.355860 0.000000 2.704928 7.023602 4.748812 6.716016 4.839994 3.196388 9.335077 2.192265 6.989372 4.023065 6.058543 1.107726 8.489554 6.131430 7.230349 2.105797 8.869537 2.549213 3.108882 6.688370 6.438948 2.557976 7.961307 0.000000 2.705286 7.013488 4.741530 6.709703 4.838909 3.196354 9.323633 2.192087 6.978048 4.019248 6.050188 1.107678 8.479329 6.127742 7.220217 2.105968 8.858449 3.108771 2.548131 6.434833 6.668614 2.565327 7.951048 1.785774 0.000000 7.023085 2.704327 4.748812 4.839447 6.715970 9.332667 3.196510 6.988346 2.192288 6.058151 4.022400 8.487846 1.107718 6.130907 7.220827 8.867479 2.105888 6.689227 6.435621 2.549207 3.108810 7.961265 2.558787 9.112899 8.926669 0.000000 7.015212 2.705198 4.743007 4.837759 6.710325 9.324045 3.196507 6.979178 2.192126 6.051896 4.020001 8.480469 1.107670 6.127692 7.226596 8.859256 2.106099 6.437537 6.667181 3.108656 2.548047 7.952930 2.564544 8.929718 9.097148 1.785729 0.000000 4.811253 5.634952 4.771793 3.335885 2.585890 9.689364 10.470098 6.244693 6.929091 3.942541 4.443668 7.124886 8.077890 2.152005 1.101014 8.534109 9.381666 6.557226 6.672135 7.193857 7.080231 4.595014 5.722069 6.989637 7.099921 8.169665 8.070795 0.000000 5.626629 4.821108 4.771924 2.595587 3.328608 10.462415 9.697126 6.922059 6.252310 4.438665 3.948496 8.069549 7.134067 2.152265 1.101227 9.373754 8.542382 7.073796 7.186569 6.686683 6.556739 5.712125 4.607763 8.061252 8.162333 7.114637 6.993947 1.811750 0.000000 5.229267 5.206757 4.747836 2.964898 2.985161 10.068507 10.048427 6.579867 6.560509 4.187032 4.173246 7.603815 7.579920 2.149956 1.106468 8.951556 8.929867 7.001967 6.718745 6.707218 6.983178 5.188718 5.156321 7.719539 7.463480 7.438504 7.691613 1.784156 1.782685 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3591525 0.2796365 0.1580082</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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8256 NPrTT= 42591 LenC2= 7130 LenP2D= 23008.</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= 196 RedAO= T EigKep= 2.72D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-770.807398819830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.814813781618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007414961788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.996750570789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181936789171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.005058854108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008308283319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.084314385756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079255531648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086666775111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002352389355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086865946780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199171669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086887621453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021674673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086890098598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002477145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086712906965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000177191632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086712680562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086713177262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000496700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086713244589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086713264740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086713265125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086713265155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.086713265177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-771.086713265</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.683029660986e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.944387969747e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.330396335766e+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=190329661.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136602 IEndB=      136602 NGot=  4160749568 MDV=  3974242496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3974242496 LenY=  3974203639</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=  19306 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">-5.89588592e-02 -2.27589861e+00 1.59496110e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007796253 -0.015030238 0.000085084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022386249 -0.032374649 -0.000254748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009563515 0.020687726 -0.000645764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016043921 -0.011243316 0.000117933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019996760 -0.003846351 0.000038789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007182336 0.071375567 -0.000358837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003592590 0.071972173 0.000292839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011263582 0.008221253 -0.000107553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009457253 0.016226363 -0.000021855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020454555 0.020578043 0.000991598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047645354 0.038058089 0.001025533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005743353 0.002038148 -0.000005890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005949995 0.003268789 0.000085716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000753199 -0.031636023 -0.002899715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514830 -0.007097235 -0.006181395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006119879 -0.071969579 0.000407944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002341598 -0.072437738 -0.000340146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003981467 0.003708112 -0.003209882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004072278 0.003507834 0.003050127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004319241 0.003966882 0.003364871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004369555 0.003813352 -0.003232402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003020266 -0.007321883 -0.000006357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003152249 -0.006615307 0.000018548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004015188 -0.000635406 -0.006394452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003888243 -0.000555946 0.006425333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003925039 -0.000518233 0.006355335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003853492 -0.000482468 -0.006414272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005666487 -0.000758012 0.000734254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005903604 -0.000691394 0.000539028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372928 -0.004208554 0.006540336</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072437738</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018527850</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100368552920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100466038032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097485113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100463968912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002069120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100469204589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005235676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319964725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000149239864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319825741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100320183337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000357597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100320286307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100320325807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100320330916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100320331051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100320331112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100320331110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-771.100320331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.674019013581e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.919103939099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.318379356646e+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=190329661.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136602 IEndB=      136602 NGot=  4160749568 MDV=  3974242496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3974242496 LenY=  3974203639</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-14.043805 -14.043690 -14.027893 -14.027864 -14.007267 -14.000523 -14.000396 -10.017323 -10.017264 -9.985942 -9.969712 -9.969668 -9.966944 -9.966883 -9.963631 -9.963602 -9.894966 -0.957298 -0.902370 -0.872202 -0.850369 -0.850009 -0.822717 -0.806515 -0.746475 -0.742998 -0.681769 -0.638073 -0.634192 -0.608614 -0.561549 -0.531982 -0.515948 -0.491988 -0.476173 -0.465516 -0.463501 -0.443147 -0.440934 -0.430097 -0.423137 -0.387452 -0.386840 -0.383930 -0.382385 -0.370167 -0.358941 -0.349316 -0.324956 -0.315260 -0.312964 -0.312573 -0.304809 -0.304545 -0.302402 -0.301921 -0.283518 -0.226919 -0.219679 -0.217720 -0.212685 -0.063008 -0.049852 -0.028952 -0.028497 -0.021310 -0.020464 0.045012 0.052841 0.053931 0.055019 0.066912 0.082138 0.095178 0.100918 0.103761 0.110866 0.130684 0.131814 0.135934 0.139489 0.144527 0.159043 0.170240 0.173509 0.180712 0.180876 0.187122 0.191212 0.207347 0.210188 0.211204 0.212887 0.215141 0.243243 0.247826 0.250124 0.259530 0.271277 0.274138 0.277922 0.288712 0.289125 0.290687 0.305399 0.309490 0.310347 0.325823 0.340336 0.344079 0.356466 0.363340 0.365437 0.374239 0.380611 0.386554 0.387214 0.407888 0.417233 0.422782 0.434622 0.438184 0.454633 0.458555 0.492988 0.505775 0.517703 0.525472 0.548519 0.567650 0.583325 0.593140 0.596223 0.611933 0.617028 0.632466 0.644745 0.653491 0.657637 0.687123 0.705417 0.706189 0.756058 0.758037 0.772779 0.800594 0.803335 0.807728 0.839491 0.854230 0.865892 0.866230 0.888132 0.913945 0.922749 0.929713 0.961140 0.983349 1.027571 1.032471 1.039694 1.047062 1.088092 1.106564 1.109192 1.112784 1.168348 1.172280 1.196775 1.246311 1.280310 1.287918 1.292481 1.320477 1.354819 1.419821 1.421907 1.486392 1.508506 22.403517 22.438697 22.441927 22.444246 22.451588 22.538827 22.549721 22.605670 22.610336 22.628401 31.462195 31.466890 31.471573 31.476221 31.507028 31.540943 31.560583</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.674019013581D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1111.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 18:19:00 2017</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.343527 -0.355939 -0.080363 -0.054692 -0.067857 0.020594 0.018128 -0.307335 -0.307798 0.037895 0.038351 -0.487664 -0.489246 0.031726 -0.754895 -0.152851 -0.153227 0.248890 0.248831 0.244903 0.245341 0.328643 0.325771 0.259653 0.260456 0.258603 0.259369 0.242747 0.242265 0.243229</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="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <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>
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                           <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  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">17  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.15909 0.83121 0.82119 0.70500 0.97312 0.95769 1.19825 0.14910 0.08441 0.46885 1.15909 0.83121 0.82116 0.70495 0.97406 0.95674 1.19845 0.15149 0.08185 0.46892 1.15964 0.83042 0.87700 0.73450 0.90225 1.12217 0.93993 -0.08361 0.28738 0.33894 1.15972 0.83035 0.88317 0.73832 1.08094 0.94295 0.91859 0.23410 -0.00087 0.32233 1.15972 0.83035 0.88339 0.73781 1.07428 0.94963 0.91824 0.22086 0.01315 0.32253 1.16046 0.82960 0.95581 0.75261 0.81867 1.06034 0.82388 0.22187 0.16013 0.22198 1.16046 0.82960 0.95581 0.75261 0.81627 1.06273 0.82388 0.22269 0.15934 0.22200 1.17431 0.81430 0.73515 0.62048 0.87744 0.77383 0.98160 0.05346 0.04178 0.23165 1.17431 0.81431 0.73510 0.62047 0.88065 0.77089 0.98152 0.05549 0.03983 0.23161 1.17441 0.81428 0.78510 0.21896 0.87341 0.88950 0.77883 0.06067 0.15319 0.19008 1.17441 0.81428 0.78515 0.21833 0.87383 0.88910 0.77886 0.06861 0.14518 0.19006 1.17422 0.81425 0.72475 0.65879 0.89890 0.84015 0.96029 0.09669 0.11777 0.19104 1.17422 0.81425 0.72474 0.65882 0.90065 0.83834 0.96028 0.09960 0.11491 0.19107 1.17453 0.81414 0.78768 0.32180 0.85217 0.93526 0.72041 0.17125 -0.05985 0.20799 1.17418 0.81430 0.72773 0.70579 0.95182 0.86032 0.92946 0.22129 0.14817 0.21616 1.17465 0.81380 0.78660 0.32370 0.78700 0.93916 0.77856 0.21254 0.10442 0.21661 1.17465 0.81380 0.78660 0.32367 0.78527 0.94089 0.77855 0.21338 0.10355 0.21660 0.51057 0.23994 0.51049 0.23981 0.51055 0.24029 0.51049 0.23975 0.48992 0.17815 0.48990 0.17817 0.50331 0.23784 0.50327 0.23737 0.50331 0.23783 0.50328 0.23738 0.50680 0.25145 0.50664 0.25201 0.50419 0.25574</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.347927 -0.347930 -0.108620 -0.109605 -0.109968 -0.005344 -0.005397 -0.304010 -0.304183 0.061571 0.062186 -0.476836 -0.476882 0.074632 -0.749212 -0.137036 -0.136974 0.249489 0.249696 0.249159 0.249756 0.331932 0.331923 0.258849 0.259359 0.258864 0.259345 0.241745 0.241348 0.240067</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">4.12554574e-02 -2.21007824e+00 2.14613091e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1049 -5.6175 0.0545</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6187</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9956 -139.4797 -98.1411</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8423 0.0059 -0.5419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.5432 -28.9409 12.3977 0.8423 0.0059 -0.5419</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.4170 -194.5300 1.5549 -1.5963 -137.0301 -1.2820 -0.1803 6.9286 1.2793 -0.0347</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4728.2476 -4464.1602 -127.7891 38.9254 1.3206 -45.4686 -15.1427 1.1631 -9.0644 -2258.1023 -790.8749 -643.4927 -0.2718 1.0256 -3.1528</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">-771.1003203</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.401E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.626E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.2994573,-21.5168652,9.2174079,0.626225,0.0044214,-0.4029257</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0412555 -2.2100782 0.0214613</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="-2.33682211"
                        y3="-0.63289749"
                        z3="-0.00927214">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000101439 -0.000031561 0.000064359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000148478 -0.000560654 0.000010232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027924 -0.000247116 0.000088212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029957 -0.000240143 -0.000037068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000077168 -0.000182028 -0.000040179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069126 -0.000505712 -0.000014669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000053568 -0.000540479 0.000013718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000101118 0.000075756 0.000022316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046047 0.000522586 0.000018477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000211408 0.000310960 -0.000137845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000033947 0.000365775 -0.000133765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000097180 -0.000011018 -0.000009819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018294 -0.000088084 0.000019570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000117598 0.000283437 0.000316484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017762 -0.000103429 -0.000177867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000046840 0.000417692 0.000027486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000042768 0.000463183 -0.000036216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000034792 -0.000012825 -0.000004096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018895 -0.000012421 -0.000021405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036691 -0.000046347 -0.000018957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000026936 -0.000056536 0.000023750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000025916 -0.000006699 -0.000029490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000053292 0.000079685 0.000007212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017941 0.000035907 0.000049513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018021 0.000036004 -0.000049692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018264 0.000047233 -0.000047058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000014884 0.000049037 0.000046051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000038863 -0.000028661 0.000009652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000028776 -0.000035625 0.000002391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001888 0.000022082 0.000038704</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.3606355"
                        y3="-0.54144228"
                        z3="-0.00466546"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00995231"
                        y3="-0.49634267"
                        z3="-0.00702683"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.26354223"
                        y3="-2.60305788"
                        z3="-0.01635315"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.16070918"
                        y3="-2.65059471"
                        z3="-0.01873022"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.37457572"
                        y3="3.82461019"
                        z3="0.0156386"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.22696344"
                        y3="3.9901824"
                        z3="0.01001573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47784227"
                        y3="0.82730503"
                        z3="-0.00456764"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.44576817"
                        y3="0.92237367"
                        z3="0.0020943"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1226921"
                        y3="-1.26994129"
                        z3="-0.01065287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17179943"
                        y3="-1.22519686"
                        z3="-0.00835458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.98516293"
                        y3="1.1887755"
                        z3="0.0074613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.93840843"
                        y3="1.34148654"
                        z3="-0.00418278"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0636707"
                        y3="-3.26032758"
                        z3="-0.01955571"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.09374995"
                        y3="-4.76547933"
                        z3="0.00559776"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.20194414"
                        y3="2.64429377"
                        z3="0.011742"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.09941936"
                        y3="2.80413643"
                        z3="0.00391275"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.98662761"
                        y3="1.26310716"
                        z3="-0.89415053"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.97373102"
                        y3="1.25740239"
                        z3="0.88041562"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.93706192"
                        y3="1.3325395"
                        z3="0.89411786"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92715466"
                        y3="1.3405967"
                        z3="-0.88030848"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.15418665"
                        y3="-1.24524589"
                        z3="-0.01423499"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.20048596"
                        y3="-1.12264911"
                        z3="-0.00626095"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.48547365"
                        y3="0.75900508"
                        z3="-0.88250649"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.47183936"
                        y3="0.75550044"
                        z3="0.903212"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.45322465"
                        y3="0.92356669"
                        z3="0.88314207"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.44250094"
                        y3="0.93429057"
                        z3="-0.90252272"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.81421159"
                        y3="-5.17412237"
                        z3="-0.46434637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.99679812"
                        y3="-5.13877783"
                        z3="-0.50219573"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.12418256"
                        y3="-5.12309676"
                        z3="1.05223766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1538999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13N7)]</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="-2.33682"
                        y3="-0.6329"
                        z3="-0.00927"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.36064"
                        y3="-0.54144"
                        z3="-0.00467"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00995"
                        y3="-0.49634"
                        z3="-0.00703"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.26354"
                        y3="-2.60306"
                        z3="-0.01635"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.16071"
                        y3="-2.6506"
                        z3="-0.01873"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.37458"
                        y3="3.82461"
                        z3="0.01564"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.22696"
                        y3="3.99018"
                        z3="0.01002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47784"
                        y3="0.82731"
                        z3="-0.00457"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.44577"
                        y3="0.92237"
                        z3="0.00209"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.12269"
                        y3="-1.26994"
                        z3="-0.01065"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1718"
                        y3="-1.2252"
                        z3="-0.00836"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.98516"
                        y3="1.18878"
                        z3="0.00746"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.93841"
                        y3="1.34149"
                        z3="-0.00418"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.06367"
                        y3="-3.26033"
                        z3="-0.01956"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.09375"
                        y3="-4.76548"
                        z3="0.0056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.20194"
                        y3="2.64429"
                        z3="0.01174"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.09942"
                        y3="2.80414"
                        z3="0.00391"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.98663"
                        y3="1.26311"
                        z3="-0.89415"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.97373"
                        y3="1.2574"
                        z3="0.88042"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.93706"
                        y3="1.33254"
                        z3="0.89412"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92716"
                        y3="1.3406"
                        z3="-0.88031"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.15419"
                        y3="-1.24525"
                        z3="-0.01424"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.20049"
                        y3="-1.12265"
                        z3="-0.00626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.48547"
                        y3="0.75901"
                        z3="-0.88251"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.47184"
                        y3="0.7555"
                        z3="0.90321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.45322"
                        y3="0.92357"
                        z3="0.88314"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.4425"
                        y3="0.93429"
                        z3="-0.90252"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.81421"
                        y3="-5.17412"
                        z3="-0.46435"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9968"
                        y3="-5.13878"
                        z3="-0.5022"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.12418"
                        y3="-5.1231"
                        z3="1.05224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1538999999999</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/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/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-28579.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=000035236-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000035236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000559 0.000163 0.047312 0.010984</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.715085e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1062.2223829407</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.336822"
                                 y3="-0.632897"
                                 z3="-0.009272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.360636"
                                 y3="-0.541442"
                                 z3="-0.004665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.009952"
                                 y3="-0.496343"
                                 z3="-0.007027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.263542"
                                 y3="-2.603058"
                                 z3="-0.016353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.160709"
                                 y3="-2.650595"
                                 z3="-0.01873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.374576"
                                 y3="3.82461"
                                 z3="0.015639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.226963"
                                 y3="3.990182"
                                 z3="0.010016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.477842"
                                 y3="0.827305"
                                 z3="-0.004568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.445768"
                                 y3="0.922374"
                                 z3="0.002094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.122692"
                                 y3="-1.269941"
                                 z3="-0.010653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.171799"
                                 y3="-1.225197"
                                 z3="-0.008355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.985163"
                                 y3="1.188775"
                                 z3="0.007461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.938408"
                                 y3="1.341487"
                                 z3="-0.004183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.063671"
                                 y3="-3.260328"
                                 z3="-0.019556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.09375"
                                 y3="-4.765479"
                                 z3="0.005598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.201944"
                                 y3="2.644294"
                                 z3="0.011742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.099419"
                                 y3="2.804136"
                                 z3="0.003913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.986628"
                                 y3="1.263107"
                                 z3="-0.894151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.973731"
                                 y3="1.257402"
                                 z3="0.880416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.937062"
                                 y3="1.33254"
                                 z3="0.894118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.927155"
                                 y3="1.340597"
                                 z3="-0.880308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.154187"
                                 y3="-1.245246"
                                 z3="-0.014235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.200486"
                                 y3="-1.122649"
                                 z3="-0.006261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.485474"
                                 y3="0.759005"
                                 z3="-0.882506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.471839"
                                 y3="0.7555"
                                 z3="0.903212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.453225"
                                 y3="0.923567"
                                 z3="0.883142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.442501"
                                 y3="0.934291"
                                 z3="-0.902523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.814212"
                                 y3="-5.174122"
                                 z3="-0.464346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.996798"
                                 y3="-5.138778"
                                 z3="-0.502196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.124183"
                                 y3="-5.123097"
                                 z3="1.052238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1538999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.698350 0.000000 2.350745 2.351118 0.000000 4.104169 2.335383 2.451494 0.000000 2.335473 4.104704 2.451813 2.424718 0.000000 4.901268 8.026575 6.155911 8.550106 7.228997 0.000000 8.028481 4.900919 6.157303 7.228649 8.551477 8.603134 0.000000 1.467003 5.028353 2.818008 5.075971 3.718982 3.547090 7.413394 0.000000 5.029132 1.466305 2.818872 3.718423 5.076733 7.412169 3.547417 4.924532 0.000000 1.371109 3.558696 1.371623 2.733376 1.381201 6.043996 7.502542 2.496980 4.188116 0.000000 3.558264 1.371447 1.371539 1.380935 2.733580 7.500893 6.044381 4.187202 2.497032 2.294928 0.000000 2.456786 6.577459 4.335986 6.475142 4.766444 2.664458 8.676802 1.550104 6.436449 3.773507 5.694012 0.000000 6.578505 2.456580 4.337095 4.765972 6.475950 8.675944 2.664404 6.436820 1.550377 5.695115 3.773859 7.925051 0.000000 3.558914 3.559299 2.764535 1.368103 1.367802 8.360360 8.360847 4.813342 4.813507 2.317148 2.317290 6.015672 6.015856 0.000000 4.794386 4.793888 4.269977 2.458650 2.459064 9.682751 9.682204 6.155682 6.154971 3.701186 3.700808 7.217387 7.216407 1.505662 0.000000 3.770823 7.294974 5.253953 7.576743 6.106217 1.192880 8.535683 2.504844 6.867108 4.980314 6.621969 1.471580 8.243961 7.284299 8.564915 0.000000 7.296476 3.770455 5.255190 6.105764 7.577833 8.535227 1.192900 6.867918 2.505113 6.623350 4.980626 8.244384 1.471507 7.284610 8.564138 8.302905 0.000000 2.121433 4.790228 2.805171 5.126535 4.094578 3.618192 6.845668 1.105700 4.534919 2.818384 4.117275 2.193757 5.992015 5.042827 6.440603 2.763321 6.342023 0.000000 2.120521 4.775557 2.792521 5.117351 4.091688 3.619731 6.831858 1.105580 4.518370 2.811714 4.104579 2.193768 5.978543 5.036948 6.427665 2.764597 6.328017 1.774623 0.000000 4.790109 2.121093 2.805464 4.095304 5.127850 6.842435 3.617782 4.533682 1.105769 4.117476 2.818174 5.989956 2.193721 5.043692 6.432193 6.339297 2.762942 4.312548 3.911539 0.000000 4.778586 2.120549 2.795109 4.091359 5.119261 6.832632 3.619682 4.520441 1.105669 4.107648 2.813212 5.980526 2.193795 5.038053 6.436643 6.329394 2.764512 3.914575 4.280652 1.774472 0.000000 1.021314 5.559560 3.251566 4.621687 2.439053 5.214756 9.049402 2.180138 6.004860 2.031648 4.326036 2.572052 7.549582 3.796735 4.789732 4.028274 8.307384 2.903322 2.908113 5.778486 5.766862 0.000000 5.558925 1.021348 3.251425 2.437922 4.621125 9.047509 5.214879 6.003810 2.179860 4.325689 2.031278 7.548273 2.572256 3.795979 4.787709 8.305790 4.028377 5.778091 5.763971 2.904286 2.907389 6.355860 0.000000 2.704928 7.023602 4.748812 6.716016 4.839994 3.196388 9.335077 2.192265 6.989372 4.023065 6.058542 1.107725 8.489554 6.131431 7.230349 2.105798 8.869537 2.549213 3.108882 6.688371 6.438949 2.557976 7.961307 0.000000 2.705286 7.013488 4.741529 6.709702 4.838909 3.196355 9.323632 2.192087 6.978048 4.019247 6.050187 1.107678 8.479328 6.127742 7.220216 2.105969 8.858449 3.108770 2.548130 6.434833 6.668614 2.565327 7.951047 1.785773 0.000000 7.023085 2.704326 4.748813 4.839448 6.715971 9.332667 3.196509 6.988346 2.192289 6.058151 4.022401 8.487847 1.107718 6.130907 7.220828 8.867479 2.105887 6.689227 6.435621 2.549207 3.108810 7.961266 2.558787 9.112899 8.926669 0.000000 7.015212 2.705198 4.743007 4.837759 6.710325 9.324045 3.196507 6.979177 2.192126 6.051896 4.020002 8.480469 1.107670 6.127692 7.226597 8.859256 2.106099 6.437538 6.667181 3.108657 2.548047 7.952931 2.564545 8.929718 9.097148 1.785729 0.000000 4.811253 5.634953 4.771792 3.335885 2.585889 9.689363 10.470097 6.244693 6.929091 3.942541 4.443667 7.124885 8.077890 2.152005 1.101014 8.534109 9.381665 6.557226 6.672134 7.193857 7.080232 4.595014 5.722069 6.989637 7.099920 8.169665 8.070796 0.000000 5.626630 4.821109 4.771924 2.595587 3.328608 10.462415 9.697125 6.922059 6.252310 4.438666 3.948496 8.069548 7.134068 2.152264 1.101228 9.373754 8.542382 7.073796 7.186569 6.686684 6.556740 5.712125 4.607763 8.061252 8.162333 7.114638 6.993947 1.811750 0.000000 5.229268 5.206758 4.747836 2.964898 2.985161 10.068507 10.048427 6.579868 6.560509 4.187033 4.173246 7.603816 7.579920 2.149956 1.106468 8.951557 8.929866 7.001968 6.718745 6.707219 6.983179 5.188719 5.156321 7.719540 7.463480 7.438504 7.691613 1.784157 1.782686 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13N7</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="2.349608"
                                 y3="0.523917"
                                 z3="-0.007306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.348737"
                                 y3="0.523406"
                                 z3="-0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.000632"
                                 y3="0.432814"
                                 z3="-0.004055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.211942"
                                 y3="2.563418"
                                 z3="-0.00802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.212773"
                                 y3="2.564021"
                                 z3="-0.011643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.300696"
                                 y3="-3.972247"
                                 z3="0.006604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.302438"
                                 y3="-3.971261"
                                 z3="0.005409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.462335"
                                 y3="-0.938748"
                                 z3="-0.005912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.462189"
                                 y3="-0.938499"
                                 z3="0.003284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.148038"
                                 y3="1.184347"
                                 z3="-0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.146887"
                                 y3="1.184025"
                                 z3="-0.003123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.962381"
                                 y3="-1.329356"
                                 z3="0.004477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.962666"
                                 y3="-1.328623"
                                 z3="-0.003089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.000427"
                                 y3="3.197342"
                                 z3="-0.010437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.000494"
                                 y3="4.702734"
                                 z3="0.018065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.150945"
                                 y3="-2.788805"
                                 z3="0.005415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.151959"
                                 y3="-2.787896"
                                 z3="0.00186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.962318"
                                 y3="-1.36298"
                                 z3="-0.896184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.950447"
                                 y3="-1.360972"
                                 z3="0.878399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.96106"
                                 y3="-1.360419"
                                 z3="0.894114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.952224"
                                 y3="-1.364721"
                                 z3="-0.880331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.178672"
                                 y3="1.120338"
                                 z3="-0.011369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.177178"
                                 y3="1.120764"
                                 z3="-0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.470461"
                                 y3="-0.907374"
                                 z3="-0.884816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.457815"
                                 y3="-0.907576"
                                 z3="0.900913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.468839"
                                 y3="-0.90279"
                                 z3="0.885445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.459243"
                                 y3="-0.909749"
                                 z3="-0.900245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.914967"
                                 y3="5.094767"
                                 z3="-0.45148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.896407"
                                 y3="5.094573"
                                 z3="-0.488398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.02346"
                                 y3="5.058546"
                                 z3="1.06551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1538999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3591525 0.2796365 0.1580082</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= 8256 NPrTT= 42591 LenC2= 7130 LenP2D= 23008.</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= 196 RedAO= T EigKep= 2.72D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-770.838546189556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.818421935411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020124254145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-770.997898708051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179476772639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.010711496409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012812788358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.095941364289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085229867880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.099946756349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004005392060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100451406470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000504650121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100477316128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025909658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100480389835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003073707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100318796507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000161593329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100318797698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319049123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319126364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319139026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319139363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319139393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.100319139444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-771.100319139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.674019121720e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.919104006176e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.318379391924e+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=190329985.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136926 IEndB=      136926 NGot=  4160749568 MDV=  3974242172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3974242172 LenY=  3974203315</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749068 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=190202050.</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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 3.19D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 2.81D+02 4.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 1.39D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 1.22D-03 3.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 2.20D-07 4.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 7.79D-11 8.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 4.61D-15 6.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 156.62 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">178.993 -0.058 206.866 -0.093 0.757 83.995</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">305.401 -0.125 368.713 -0.288 0.981 135.220</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">PT1111.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 02:21:36 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.04380 -14.04369 -14.02789 -14.02786 -14.00727 -14.00052 -14.00040 -10.01732 -10.01727 -9.98594 -9.96971 -9.96967 -9.96694 -9.96688 -9.96363 -9.96360 -9.89497 -0.95730 -0.90237 -0.87220 -0.85037 -0.85001 -0.82272 -0.80651 -0.74647 -0.74300 -0.68177 -0.63807 -0.63419 -0.60861 -0.56155 -0.53198 -0.51595 -0.49199 -0.47617 -0.46552 -0.46350 -0.44315 -0.44093 -0.43010 -0.42314 -0.38745 -0.38684 -0.38393 -0.38239 -0.37017 -0.35894 -0.34932 -0.32496 -0.31526 -0.31296 -0.31257 -0.30481 -0.30454 -0.30240 -0.30192 -0.28352 -0.22692 -0.21968 -0.21772 -0.21268</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.06301 -0.04985 -0.02895 -0.02850 -0.02131 -0.02046 0.04501 0.05284 0.05393 0.05502 0.06691 0.08214 0.09518 0.10092 0.10376 0.11087 0.13068 0.13181 0.13593 0.13949 0.14453 0.15904 0.17024 0.17351 0.18071 0.18088 0.18712 0.19121 0.20735 0.21019 0.21120 0.21289 0.21514 0.24324 0.24783 0.25012 0.25953 0.27128 0.27414 0.27792 0.28871 0.28913 0.29069 0.30540 0.30949 0.31035 0.32582 0.34034 0.34408 0.35647 0.36334 0.36544 0.37424 0.38061 0.38656 0.38721 0.40789 0.41723 0.42278 0.43462 0.43818 0.45463 0.45855 0.49299 0.50578 0.51770 0.52547 0.54852 0.56765 0.58333 0.59314 0.59622 0.61193 0.61703 0.63247 0.64475 0.65349 0.65764 0.68712 0.70542 0.70619 0.75606 0.75804 0.77278 0.80059 0.80333 0.80773 0.83949 0.85423 0.86589 0.86623 0.88813 0.91395 0.92275 0.92971 0.96114 0.98335 1.02757 1.03247 1.03969 1.04706 1.08809 1.10656 1.10919 1.11278 1.16835 1.17228 1.19678 1.24631 1.28031 1.28792 1.29248 1.32048 1.35482 1.41982 1.42191 1.48639 1.50851 22.40352 22.43870 22.44193 22.44425 22.45159 22.53883 22.54972 22.60567 22.61034 22.62840 31.46219 31.46689 31.47157 31.47622 31.50703 31.54094 31.56058</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.347938 -0.347921 -0.108614 -0.109597 -0.109965 -0.005342 -0.005395 -0.303998 -0.304188 0.061606 0.062148 -0.476854 -0.476865 0.074618 -0.749214 -0.137037 -0.136979 0.249486 0.249693 0.249161 0.249756 0.331931 0.331922 0.258855 0.259365 0.258859 0.259340 0.241745 0.241350 0.240069</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.016007 -0.015998 -0.108614 -0.109597 -0.109965 -0.005342 -0.005395 0.195182 0.194729 0.061606 0.062148 0.041365 0.041335 0.074618 -0.026049 -0.137037 -0.136979</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.58593157e-03 2.21040009e+00 2.63690057e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78992744e+02 -5.77714817e-02 2.06865657e+02 -9.27577941e-02 7.57290241e-01 8.39947045e+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">-51.9302 -44.3188 -42.0312 -3.7817 -2.4943 -0.0007 -0.0004 -0.0003 0.7564</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">-51.9065 -44.3147 -42.0177 36.0852 36.1973 48.2483 75.9311 117.5726 122.8643 156.4295 184.2868 184.5012 218.5495 236.4690 257.5621 264.8075 321.4715 378.0754 378.2256 391.1977 473.4653 496.2179 499.3124 545.5920 553.9381 567.5282 611.1298 652.5615 705.6861 714.6811 771.4453 772.0800 801.8647 897.8477 932.9901 937.9439 964.2496 987.8386 1044.3962 1044.7222 1051.7104 1062.9939 1064.0025 1081.8966 1138.1409 1146.0856 1205.7754 1206.0591 1206.5290 1272.1218 1272.4176 1274.2019 1291.2585 1316.2910 1336.7510 1359.0617 1364.3439 1391.5628 1421.1542 1454.4414 1455.0621 1455.4964 1456.6302 1494.2305 1494.8891 1501.4448 1506.9477 1525.0170 1585.4084 2206.5502 2206.6640 2985.7268 2985.7762 2996.7752 3001.1508 3002.4255 3033.7258 3034.0633 3060.0511 3060.6679 3087.4110 3131.9700 3562.0377 3562.9884</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">2.1138 1.9937 1.0145 5.7041 10.2899 5.1394 7.8495 4.3576 3.8440 6.5110 5.1484 5.1314 7.0613 4.2728 5.6905 5.0572 3.4885 3.6495 3.6441 6.4302 5.4481 1.1856 1.0965 5.2059 6.3348 5.9874 3.5613 6.3529 6.0499 10.0033 1.1988 1.1803 9.7449 13.1547 5.1186 6.1189 4.7968 2.0510 2.8580 2.8706 1.6476 1.6817 1.6769 6.1289 3.4214 3.7279 3.8802 1.1604 1.1499 1.3164 1.3232 1.0768 1.4616 1.8627 1.8402 1.6591 1.6161 1.3052 2.4449 1.1358 1.0903 1.0943 1.1138 2.4200 1.1546 1.2304 2.4070 5.1771 6.4761 12.4563 12.4567 1.0586 1.0586 1.0402 1.0584 1.0585 1.1022 1.1022 1.1049 1.1050 1.0919 1.1019 1.0772 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0034 0.0023 0.0011 0.0044 0.0079 0.0070 0.0267 0.0355 0.0342 0.0939 0.1030 0.1029 0.1987 0.1408 0.2224 0.2089 0.2124 0.3074 0.3071 0.5798 0.7196 0.1720 0.1611 0.9130 1.1453 1.1362 0.7836 1.5939 1.7751 3.0104 0.4203 0.4145 3.6917 6.2479 2.6251 3.1716 2.6277 1.1792 1.8367 1.8460 1.0737 1.1196 1.1185 4.2268 2.6113 2.8850 3.3238 0.9945 0.9862 1.2552 1.2622 1.0301 1.4358 1.9015 1.9373 1.8055 1.7724 1.4891 2.9093 1.4156 1.3601 1.3659 1.3923 3.1835 1.5202 1.6342 3.2205 7.0939 9.5906 35.7328 35.7376 5.5599 5.5600 5.5041 5.6166 5.6219 5.9770 5.9780 6.0957 6.0988 6.1325 6.3685 8.0527 8.0575</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0011 0.1587 0.1119 0.0007 0.0007 5.0273 6.5560 0.0697 31.0941 0.4070 4.6691 4.3828 0.0045 0.5088 0.0791 7.6338 4.4618 0.1009 2.9925 6.6230 1.1669 173.3305 0.1372 1.1194 21.7515 7.8409 17.2460 0.5390 2.6697 0.0009 0.0067 5.2903 27.5952 11.1849 0.1513 1.4992 5.7949 9.8775 1.2472 1.1777 12.0023 0.0003 0.2375 0.2577 17.0780 1.4328 8.9710 0.3116 0.3053 0.2447 0.1677 0.1700 10.0691 0.2496 4.4372 55.6244 72.0930 27.5845 154.0811 12.0090 0.7946 24.7682 70.9093 231.8596 259.7980 30.1770 72.1260 1135.7313 414.0287 4.6040 13.0546 12.5690 0.1483 7.6182 4.9945 37.8304 0.4794 0.4578 17.7848 29.1362 14.5594 9.8702 106.7366 11.5724</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 -0.18 -0.04 0.28 0.18 0.04 0.28 0.18 -0.04 -0.28 -0.18 0.04 -0.28 0.00 0.00 0.17 0.00 0.00 -0.17 -0.18 -0.06 -0.25 0.18 0.06 -0.25 0.18 -0.06 0.25 -0.18 0.06 0.25 -0.02 0.00 -0.05 -0.03 0.00 0.05 0.06 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.05 -0.18 -0.06 0.26 0.18 0.06 0.27 -0.18 0.06 0.26 0.18 -0.05 0.26 0.00 0.00 0.08 0.00 0.00 0.08 -0.18 -0.07 -0.28 0.19 0.07 -0.28 -0.18 0.07 -0.28 0.19 -0.07 -0.28 0.01 -0.01 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                        z3="0.015639"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.226963"
                        y3="3.990182"
                        z3="0.010016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.477842"
                        y3="0.827305"
                        z3="-0.004568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.445768"
                        y3="0.922374"
                        z3="0.002094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.122692"
                        y3="-1.269941"
                        z3="-0.010653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.171799"
                        y3="-1.225197"
                        z3="-0.008355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.985163"
                        y3="1.188775"
                        z3="0.007461"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.938408"
                        y3="1.341487"
                        z3="-0.004183"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.063671"
                        y3="-3.260328"
                        z3="-0.019556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.09375"
                        y3="-4.765479"
                        z3="0.005598"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.201944"
                        y3="2.644294"
                        z3="0.011742"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.099419"
                        y3="2.804136"
                        z3="0.003913"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.986628"
                        y3="1.263107"
                        z3="-0.894151"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.973731"
                        y3="1.257402"
                        z3="0.880416"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.937062"
                        y3="1.33254"
                        z3="0.894118"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.927155"
                        y3="1.340597"
                        z3="-0.880308"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.154187"
                        y3="-1.245246"
                        z3="-0.014235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.200486"
                        y3="-1.122649"
                        z3="-0.006261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.485474"
                        y3="0.759005"
                        z3="-0.882506"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.471839"
                        y3="0.7555"
                        z3="0.903212"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.453225"
                        y3="0.923567"
                        z3="0.883142"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.442501"
                        y3="0.934291"
                        z3="-0.902523"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.814212"
                        y3="-5.174122"
                        z3="-0.464346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.996798"
                        y3="-5.138778"
                        z3="-0.502196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.124183"
                        y3="-5.123097"
                        z3="1.052238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1538999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N7/c1-8-15-9(13-6-2-4-11)17-10(16-8)14-7-3-5-12/h13-14H,2-3,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,16,17,8,9,14,10,11,6,7,1,2,5,4,3/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:4.2,5.2,8.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2/rA:30NNN2N2N2N1N1CCC3C3CCC3CC2C2HHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s3s5;s2s3s4;s8;s9;s4s5;s14;s6s12;s7s13;s8;s8;s9;s9;s1;s2;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
