<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267342</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="Br"
                        id="a1"
                        x3="5.45003"
                        y3="2.14829"
                        z3="0.36894"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.93923"
                        y3="1.25377"
                        z3="-0.29612"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.51551"
                        y3="-2.41553"
                        z3="-0.02287"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.3015"
                        y3="-0.60566"
                        z3="-0.2522"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.11494"
                        y3="-0.81012"
                        z3="-0.0868"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.4283"
                        y3="-1.93165"
                        z3="-0.00767"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4835"
                        y3="-0.36779"
                        z3="-0.01522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.46572"
                        y3="0.2997"
                        z3="-0.5398"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.19168"
                        y3="0.34207"
                        z3="0.13346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85589"
                        y3="0.98082"
                        z3="-0.12082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46148"
                        y3="-1.36712"
                        z3="0.16409"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20605"
                        y3="1.32475"
                        z3="-0.04582"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.80494"
                        y3="-1.00506"
                        z3="0.2360"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.98013"
                        y3="0.04237"
                        z3="-0.21139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.84687"
                        y3="1.07328"
                        z3="0.71664"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.63482"
                        y3="0.72013"
                        z3="0.19774"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.31476"
                        y3="-0.32505"
                        z3="-0.90857"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.18397"
                        y3="0.99888"
                        z3="-1.36381"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.03276"
                        y3="-1.82387"
                        z3="-0.01579"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.10204"
                        y3="1.7631"
                        z3="-0.26062"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.18198"
                        y3="-2.41553"
                        z3="0.24711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4920"
                        y3="2.37351"
                        z3="-0.12921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.56073"
                        y3="-1.77794"
                        z3="0.37308"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.07615"
                        y3="0.41017"
                        z3="1.56895"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.04141"
                        y3="1.77226"
                        z3="1.02091"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.22351"
                        y3="0.02366"
                        z3="0.80968"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.78488"
                        y3="1.72184"
                        z3="0.62317"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.0813"
                        y3="0.72573"
                        z3="-0.80827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C10H12BrN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.0298999999998</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/C10H12BrN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h2-5,12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,10,11,15,8,9,7,14,1,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28BrO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s9s10;s9s11;s2s4s5;s1s8;s9;s8;s8;s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;/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-14370.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=000267342.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267342</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">15 14 6 6 8 14 7 14 19 10 11 15 17 18 12 13 16 12 20 13 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.9613 1.215 1.1901 1.3543 1.5026 1.4723 1.44 1.3934 1.0269 1.4031 1.4097 1.5239 1.1168 1.1168 1.4033 1.4053 1.4932 1.3953 1.0954 1.3933 1.0882 1.0902 1.0897 1.104 1.109 1.0982 1.0986 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">6 6 8 7 7 14 3 5 5 10 4 4 4 15 15 17 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 2 2 4 1 1 1 8 8 24 9 9 9 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">8 14 14 14 19 19 4 10 11 11 15 17 18 17 18 18 13 16 16 12 20 20 13 21 21 10 22 22 11 23 23 4 5 5 8 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">123.5011 120.6625 115.8159 124.2929 115.8795 119.81 118.771 122.9385 116.6083 120.4527 109.989 108.3723 108.8428 111.4741 110.7088 107.3614 119.1639 120.4654 120.3664 119.3214 120.8907 119.7878 119.4262 120.9632 119.6106 120.9244 119.9448 119.1309 120.7112 119.8834 119.4053 117.847 126.1406 116.0108 109.6644 107.2377 107.2682 112.5549 111.3764 108.5183 112.4259 112.3041 110.7316 106.8128 107.1626 107.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 14 6 6 6 14 14 14 6 6 8 8 14 14 19 19 7 7 19 19 5 5 11 11 5 5 10 10 4 4 4 17 17 17 18 18 18 13 13 16 16 12 12 16 16 12 12 12 13 13 13 7 7 20 20 7 7 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">6 6 8 8 8 8 8 8 14 14 14 14 7 7 7 7 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 3 15 17 18 15 17 18 2 5 2 5 10 11 10 11 2 4 2 4 12 20 12 20 13 21 13 21 1 24 25 1 24 25 1 24 25 10 22 10 22 11 23 11 23 26 27 28 26 27 28 9 22 9 22 9 23 9 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-0.2168 -178.4989 -99.9981 22.0938 138.5535 78.3604 -159.5477 -43.0879 172.2805 -8.1529 -6.1283 173.4384 2.7413 -177.5198 -178.7923 0.9466 -1.1635 179.311 -179.5733 0.9012 179.7653 -0.2481 0.0361 -179.9774 -179.7478 0.2614 -0.002 -179.9927 175.7169 56.4306 -65.7027 55.4844 -63.8019 174.0648 -63.9565 176.7573 54.624 -0.0928 179.8607 -179.3449 0.6086 0.1274 -179.86 179.3803 -0.6072 -151.2224 -30.7244 88.9407 29.5346 150.0326 -90.3024 0.012 -179.9419 -179.9748 0.0714 -0.0806 179.9069 179.9103 -0.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7140 NPrTT= 36135 LenC2= 6346 LenP2D= 20885.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 185 RedAO= T EigKep= 6.29D-04 NBF= 185</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 143</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="78">0.00131 0.00415 0.00727 0.00739 0.00853 0.01091 0.01380 0.01544 0.01764 0.01788 0.01967 0.02008 0.02058 0.02071 0.02091 0.02103 0.02110 0.02120 0.04294 0.04819 0.05209 0.05398 0.05895 0.07157 0.07258 0.08974 0.12013 0.15342 0.15746 0.15942 0.15992 0.16000 0.16000 0.16000 0.16002 0.16004 0.16040 0.16896 0.21925 0.22101 0.22244 0.22519 0.22947 0.23935 0.24142 0.24785 0.24875 0.24996 0.25906 0.29604 0.31112 0.31868 0.31970 0.32043 0.32740 0.33263 0.33531 0.33680 0.33859 0.34116 0.34301 0.34799 0.34904 0.35259 0.38305 0.41026 0.41347 0.41908 0.43188 0.44530 0.45018 0.45733 0.46183 0.48134 0.50706 0.57080 0.83189 1.00742</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.37848758D-07.</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">0.00159241 0.00000153 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000042 0.00000042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.82195 2.38231 2.41038 2.64788 2.79921 2.76655 2.69462 2.59530 1.94330 2.68069 2.68213 2.90724 2.08416 2.07962 2.67996 2.68167 2.86902 2.66535 2.06290 2.66106 2.07389 2.07244 2.07190 2.07819 2.07735 2.08672 2.08654 2.09308 2.14704 2.04493 2.09121 2.22748 2.05212 2.00357 2.01241 2.15376 2.04264 2.08679 1.93145 1.87049 1.88238 1.92874 1.92332 1.92629 2.05308 2.11624 2.11371 2.08111 2.09212 2.10995 2.09759 2.09390 2.09169 2.13163 2.08050 2.07106 2.11616 2.08662 2.08041 2.07389 2.23929 1.96999 1.90074 1.84075 1.84329 1.96566 1.95471 1.95015 1.94755 1.94635 1.93919 1.88479 1.87148 1.87083 0.03205 -3.11313 -1.64137 0.46282 2.53682 1.50391 -2.67510 -0.60109 3.10418 -0.03457 -0.04089 3.10355 -0.00230 -3.14066 3.13323 -0.00513 -0.00308 3.13534 -3.13874 -0.00033 -3.13916 -0.00126 -0.00087 3.13703 3.13958 0.00187 0.00109 -3.13662 3.11613 1.08068 -1.13491 1.04701 -0.98845 3.07915 -1.08660 -3.12206 0.94554 0.00593 -3.13485 -3.11697 0.02543 -0.00567 3.13511 3.11727 -0.02514 -2.64214 -0.53262 1.55340 0.51879 2.62831 -1.56886 -0.00274 3.13805 -3.14060 0.00019 0.00228 -3.13850 3.14000 -0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00002 -0.00003 0.00017 -0.00014 0.00012 0.00017 -0.00005 -0.00006 0.00003 -0.00005 0.00002 -0.00007 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00020 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00004 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00055 -0.00002 -0.00001 -0.00010 0.00008 0.00014 -0.00010 -0.00002 -0.00002 -0.00001 0.00010 -0.00005 -0.00007 -0.00006 0.00011 0.00012 0.00002 0.00008 0.00000 0.00004 0.00009 0.00006 0.00007 0.00005 0.00004 0.00009 0.00009 0.00009 0.00009 0.00009 -0.00017 0.00003 -0.00003 -0.00001 -0.00029 0.00004 -0.00010 0.00006 -0.00001 0.00003 -0.00033 0.00013 0.00016 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00009 -0.00003 0.00000 0.00007 -0.00008 0.00004 0.00002 -0.00006 -0.00003 0.00005 -0.00002 -0.00002 0.00021 -0.00019 -0.00001 -0.00009 -0.00002 0.00002 0.00013 -0.00004 -0.00010 -0.00008 0.00006 0.00006 0.00003 0.00003 -0.00034 0.00045 0.00155 0.00173 0.00157 0.00074 0.00092 0.00075 -0.00101 -0.00041 -0.00025 0.00036 -0.00012 -0.00030 -0.00074 -0.00092 0.00003 -0.00064 0.00064 -0.00004 -0.00014 -0.00026 0.00005 -0.00008 0.00015 0.00008 -0.00003 -0.00009 -0.00015 -0.00004 -0.00011 -0.00027 -0.00016 -0.00023 -0.00046 -0.00035 -0.00042 -0.00002 0.00006 -0.00011 -0.00003 0.00004 0.00004 0.00013 0.00013 0.00015 0.00011 0.00013 0.00006 0.00002 0.00004 -0.00002 -0.00010 0.00011 0.00002 -0.00002 -0.00002 0.00005 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">0.00009 -0.00006 0.00021 -0.00030 0.00043 0.00055 -0.00010 -0.00011 0.00006 -0.00013 0.00001 -0.00027 0.00004 0.00004 -0.00013 0.00004 0.00001 0.00005 0.00001 -0.00008 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00012 0.00028 -0.00016 -0.00020 -0.00010 0.00016 -0.00005 0.00015 0.00020 -0.00036 -0.00017 0.00014 0.00004 -0.00008 0.00001 0.00007 0.00002 0.00012 -0.00014 0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00010 -0.00012 0.00035 0.00045 0.00041 -0.00040 -0.00034 -0.00034 -0.00010 -0.00012 0.00008 0.00009 0.00002 0.00004 -0.00090 -0.00115 0.00240 0.00240 0.00237 0.00266 0.00266 0.00263 -0.00050 -0.00059 -0.00075 -0.00083 0.00002 0.00029 -0.00131 -0.00104 -0.00081 -0.00072 0.00048 0.00058 0.00025 0.00036 -0.00002 0.00009 -0.00033 -0.00022 -0.00007 0.00003 -0.00049 -0.00103 0.00004 -0.00072 -0.00127 -0.00020 -0.00075 -0.00130 -0.00023 0.00002 -0.00008 -0.00008 -0.00018 -0.00011 -0.00002 -0.00001 0.00008 0.00044 0.00040 0.00042 0.00033 0.00030 0.00032 0.00005 0.00014 -0.00006 0.00003 0.00014 0.00005 0.00004 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00047 -0.00008 0.00019 -0.00039 0.00051 0.00069 -0.00019 -0.00013 0.00004 -0.00014 0.00011 -0.00032 -0.00003 -0.00001 -0.00002 0.00016 0.00003 0.00013 0.00001 -0.00003 0.00007 0.00007 0.00006 0.00004 0.00000 0.00008 0.00007 0.00006 0.00009 0.00011 -0.00020 -0.00009 0.00025 -0.00017 -0.00049 -0.00007 0.00006 0.00000 0.00014 0.00023 -0.00069 -0.00004 0.00030 0.00003 -0.00010 0.00000 0.00011 -0.00003 0.00021 -0.00018 0.00003 0.00008 -0.00012 0.00009 0.00002 -0.00012 0.00000 0.00004 -0.00004 0.00000 0.00030 -0.00030 0.00034 0.00036 0.00039 -0.00038 -0.00021 -0.00039 -0.00020 -0.00019 0.00014 0.00015 0.00005 0.00006 -0.00123 -0.00070 0.00395 0.00413 0.00393 0.00340 0.00358 0.00338 -0.00152 -0.00100 -0.00100 -0.00047 -0.00010 -0.00001 -0.00204 -0.00196 -0.00078 -0.00136 0.00113 0.00054 0.00011 0.00009 0.00003 0.00001 -0.00018 -0.00014 -0.00010 -0.00006 -0.00064 -0.00108 -0.00007 -0.00099 -0.00143 -0.00043 -0.00121 -0.00165 -0.00064 -0.00001 -0.00002 -0.00019 -0.00021 -0.00007 0.00002 0.00012 0.00021 0.00058 0.00050 0.00055 0.00039 0.00031 0.00036 0.00003 0.00004 0.00004 0.00006 0.00012 0.00003 0.00008 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.82148 2.38223 2.41057 2.64748 2.79972 2.76724 2.69442 2.59516 1.94334 2.68055 2.68223 2.90692 2.08413 2.07960 2.67994 2.68183 2.86904 2.66549 2.06292 2.66102 2.07396 2.07252 2.07195 2.07823 2.07735 2.08680 2.08661 2.09313 2.14713 2.04503 2.09102 2.22739 2.05237 2.00340 2.01192 2.15369 2.04270 2.08679 1.93160 1.87072 1.88170 1.92871 1.92362 1.92632 2.05298 2.11623 2.11382 2.08108 2.09233 2.10977 2.09762 2.09398 2.09157 2.13172 2.08052 2.07094 2.11616 2.08666 2.08037 2.07389 2.23960 1.96969 1.90108 1.84111 1.84368 1.96528 1.95450 1.94976 1.94735 1.94616 1.93933 1.88495 1.87154 1.87089 0.03081 -3.11383 -1.63742 0.46695 2.54076 1.50730 -2.67152 -0.59771 3.10266 -0.03557 -0.04188 3.10308 -0.00239 -3.14067 3.13119 -0.00709 -0.00385 3.13398 -3.13762 0.00021 -3.13904 -0.00116 -0.00085 3.13703 3.13940 0.00173 0.00099 -3.13668 3.11549 1.07960 -1.13498 1.04601 -0.98988 3.07872 -1.08782 -3.12371 0.94489 0.00593 -3.13487 -3.11716 0.02522 -0.00573 3.13513 3.11739 -0.02494 -2.64155 -0.53212 1.55395 0.51918 2.62862 -1.56850 -0.00271 3.13809 -3.14056 0.00025 0.00240 -3.13846 3.14008 -0.00079</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000198 0.000037 0.006769 0.001592</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">-5.031286e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">15 14 6 6 8 14 7 14 19 10 11 15 17 18 12 13 16 12 20 13 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">2.0225 1.2607 1.2755 1.4012 1.4813 1.464 1.4259 1.3734 1.0283 1.4186 1.4193 1.5384 1.1029 1.1005 1.4182 1.4191 1.5182 1.4104 1.0916 1.4082 1.0975 1.0967 1.0964 1.0997 1.0993 1.1042 1.1042 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">6 6 8 7 7 14 3 5 5 10 4 4 4 15 15 17 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 2 2 4 1 1 1 8 8 24 9 9 9 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">8 14 14 14 19 19 4 10 11 11 15 17 18 17 18 18 13 16 16 12 20 20 13 21 21 10 22 22 11 23 23 4 5 5 8 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">123.0164 117.1656 119.8177 127.6253 117.5779 114.796 115.3028 123.4012 117.0345 119.5641 110.6641 107.1713 107.8527 110.5089 110.1984 110.3682 117.6328 121.2516 121.1067 119.2389 119.8695 120.8913 120.1831 119.9715 119.845 122.1335 119.2037 118.6629 121.2468 119.5545 119.1988 118.8254 128.302 112.8724 108.9043 105.4675 105.6129 112.6239 111.9964 111.7352 111.5861 111.5176 111.1072 107.9907 107.2281 107.1906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">8 14 6 6 6 14 14 14 6 6 8 8 14 14 19 19 7 7 19 19 5 5 11 11 5 5 10 10 4 4 4 17 17 17 18 18 18 13 13 16 16 12 12 16 16 12 12 12 13 13 13 7 7 20 20 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">6 6 8 8 8 8 8 8 14 14 14 14 7 7 7 7 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">3 3 15 17 18 15 17 18 2 5 2 5 10 11 10 11 2 4 2 4 12 20 12 20 13 21 13 21 1 24 25 1 24 25 1 24 25 10 22 10 22 11 23 11 23 26 27 28 26 27 28 9 22 9 22 9 23 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">1.8362 -178.3695 -94.0434 26.5174 145.3492 86.1675 -153.2718 -34.4399 177.8562 -1.9807 -2.3426 177.8206 -0.1315 -179.9464 179.5209 -0.294 -0.1762 179.6417 -179.8368 -0.019 -179.8604 -0.0719 -0.05 179.7385 179.8847 0.1071 0.0624 -179.7152 178.5413 61.9183 -65.0255 59.9891 -56.6338 176.4223 -62.2579 -178.8808 54.1753 0.34 -179.6138 -178.5893 1.4569 -0.3246 179.6284 178.6063 -1.4406 -151.3832 -30.5171 89.0033 29.7247 150.5908 -89.8889 -0.1569 179.7971 -179.9432 0.0109 0.1307 -179.8226 179.9085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Br"
                                 id="a1"
                                 x3="5.450031"
                                 y3="2.148288"
                                 z3="0.368941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.939234"
                                 y3="1.253771"
                                 z3="-0.296116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.515505"
                                 y3="-2.415534"
                                 z3="-0.022868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.301498"
                                 y3="-0.605663"
                                 z3="-0.252197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.114939"
                                 y3="-0.81012"
                                 z3="-0.086799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.428295"
                                 y3="-1.931646"
                                 z3="-0.007667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.483501"
                                 y3="-0.367792"
                                 z3="-0.015221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.465722"
                                 y3="0.299699"
                                 z3="-0.539798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.191675"
                                 y3="0.342073"
                                 z3="0.13346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.855893"
                                 y3="0.980819"
                                 z3="-0.120824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.461482"
                                 y3="-1.367122"
                                 z3="0.164092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.206045"
                                 y3="1.324745"
                                 z3="-0.045821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.804943"
                                 y3="-1.005058"
                                 z3="0.236002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.980133"
                                 y3="0.042371"
                                 z3="-0.211392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.84687"
                                 y3="1.073283"
                                 z3="0.716642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.634822"
                                 y3="0.720126"
                                 z3="0.197736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.314756"
                                 y3="-0.325046"
                                 z3="-0.908565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.183971"
                                 y3="0.998884"
                                 z3="-1.363808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.032763"
                                 y3="-1.823871"
                                 z3="-0.015794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.102039"
                                 y3="1.763095"
                                 z3="-0.260621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.181977"
                                 y3="-2.415529"
                                 z3="0.247112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.492004"
                                 y3="2.373511"
                                 z3="-0.129214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.560734"
                                 y3="-1.777943"
                                 z3="0.373081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.076152"
                                 y3="0.410172"
                                 z3="1.568951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.041414"
                                 y3="1.77226"
                                 z3="1.020908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.223515"
                                 y3="0.023659"
                                 z3="0.80968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.784876"
                                 y3="1.721836"
                                 z3="0.623172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.081298"
                                 y3="0.725732"
                                 z3="-0.80827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.0298999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,10,11,15,8,9,7,14,1,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28BrO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s9s10;s9s11;s2s4s5;s1s8;s9;s8;s8;s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.646477 0.000000 4.972361 4.491730 0.000000 4.228867 2.305469 2.191355 0.000000 6.318921 2.326959 3.970084 2.430705 0.000000 5.091030 3.528085 1.190128 1.354291 2.780669 0.000000 7.385940 2.928825 5.402163 3.799863 1.440048 4.212819 0.000000 2.860170 2.711600 2.764450 1.502602 3.775982 2.517602 5.021507 0.000000 9.812256 5.228954 8.187152 6.573297 4.242150 7.000980 2.803609 7.687054 0.000000 7.414808 2.813888 6.355842 4.451751 2.497907 5.181653 1.403061 5.381361 2.434858 0.000000 8.659798 4.318071 6.071120 4.841394 2.424760 4.925252 1.409702 6.197217 2.432253 2.441463 0.000000 8.705050 4.153435 7.692168 5.839700 3.756896 6.507790 2.415114 6.768102 1.403301 1.395285 2.800819 0.000000 9.778334 5.281351 7.459585 6.138931 3.709222 6.306441 2.420395 7.427437 1.405289 2.805321 1.393251 2.422000 0.000000 4.975104 1.215048 3.536234 1.472283 1.393358 2.456709 2.505236 2.520361 5.191950 2.988634 3.737964 4.381322 4.918762 0.000000 1.961290 3.084251 3.581693 2.479049 4.459670 3.400967 5.570025 1.523925 8.092773 5.764669 6.786471 7.098464 7.943599 3.184683 0.000000 11.177787 6.614142 9.675201 8.058867 5.735130 8.490462 4.296787 9.140056 1.493228 3.801282 3.798397 2.514725 2.515190 6.662159 9.502445 0.000000 3.006369 3.776494 2.406949 2.136065 4.531313 2.636573 5.866828 1.116761 8.595943 6.356314 6.939302 7.747812 8.228120 3.426479 2.194434 10.065306 0.000000 3.075480 2.498755 3.683244 2.142197 3.973167 3.316349 5.046958 1.116797 7.554692 5.190912 6.309010 6.532655 7.444467 2.664560 2.184775 8.960314 1.799642 0.000000 6.728511 3.220582 3.532649 2.585938 1.026912 2.397969 2.102195 4.070545 4.749681 3.382948 2.542093 4.517141 3.932155 2.102053 4.845346 6.216031 4.623741 4.440180 0.000000 6.593508 2.104155 6.232109 4.146703 2.761524 5.116479 2.178627 4.804572 3.423515 1.095351 3.439001 2.159891 3.900640 2.701621 5.091423 4.673756 5.841390 4.491205 3.770151 0.000000 8.893302 4.847764 5.703875 4.860707 2.638462 4.642592 2.179430 6.315710 3.414114 3.431747 1.088197 3.888981 2.150249 4.031183 6.981351 4.664430 6.921940 6.560997 2.307434 4.345683 0.000000 8.958732 4.573570 8.488312 6.515771 4.641322 7.321140 3.400268 7.271810 2.164550 2.148609 3.891059 1.090246 3.412630 5.043905 7.501009 2.726215 8.296692 6.926938 5.482231 2.470184 4.979226 0.000000 10.753173 6.315755 8.111038 6.989667 4.573102 7.001080 3.407149 8.341099 2.165200 3.894981 2.149258 3.411354 1.089661 5.861430 8.884556 2.724841 9.084484 8.408805 4.610157 4.990301 2.465942 4.316139 0.000000 2.519646 3.745716 3.291326 2.738229 4.668604 3.268833 5.833058 2.198102 8.391796 6.194363 6.919036 7.514940 8.117345 3.590297 1.103955 9.812203 2.595296 3.121481 4.883785 5.656094 6.992569 8.000966 8.989647 0.000000 2.523469 2.534274 4.341872 2.796925 4.225904 3.892660 5.111579 2.187299 7.426343 5.090535 6.393099 6.353654 7.429817 2.959723 1.109011 8.778478 3.121371 2.511036 4.801967 4.337119 6.739447 6.661069 8.415241 1.796195 0.000000 11.873499 7.351254 10.074290 8.613912 6.230053 8.907586 4.827155 9.786654 2.164956 4.567069 4.062505 3.395561 2.690140 7.275677 10.125365 1.098226 10.683123 9.704427 6.575393 5.513683 4.753962 3.723504 2.490227 10.334845 9.430861 0.000000 11.245872 6.802781 10.199622 8.460081 6.250044 9.011219 4.824512 9.431253 2.163759 4.066884 4.560413 2.693623 3.392047 7.020146 9.654009 1.098606 10.418182 9.214715 6.842897 4.765685 5.499099 2.499605 3.716117 9.992739 8.835391 1.763801 0.000000 11.678229 7.058966 10.128328 8.506062 6.202967 8.950743 4.792125 9.560291 2.145862 4.288554 4.292854 3.034341 3.044328 7.119484 10.050605 1.100645 10.449504 9.285927 6.671599 5.115571 5.117231 3.143364 3.158495 10.436692 9.362958 1.769433 1.768931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                        <scalar dataType="xsd:string" dictRef="x:label">11  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">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="185">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="185">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="185">1.21281 0.77082 1.07526 1.23903 1.34995 0.28589 0.43438 0.54089 0.02466 0.02611 0.02188 1.13242 0.85924 0.96995 0.84168 1.30728 1.05855 1.05543 0.42218 0.19819 0.38421 1.13256 0.85897 0.98459 0.89778 1.06672 1.28846 1.00736 0.21054 0.39876 0.34575 1.15944 0.83066 0.84766 0.72303 0.96866 0.92766 1.12192 0.17949 0.03027 0.41100 1.15911 0.83116 0.81921 0.75674 0.95609 0.99617 1.16998 0.14139 0.17887 0.47223 1.16014 0.82989 0.94085 0.79502 1.08446 0.90912 0.80709 0.09489 0.13075 0.21574 1.17438 0.81408 0.76483 0.30481 0.80250 0.95081 0.82596 -0.09583 -0.21370 0.19732 1.17432 0.81423 0.73395 0.63872 0.84302 0.87843 0.91047 0.11631 0.11893 0.11626 1.17438 0.81404 0.75956 0.35844 0.91238 0.91843 0.76512 -0.12997 -0.24600 0.19711 1.17432 0.81405 0.75105 0.54187 0.95276 0.92024 0.76947 0.06742 0.10033 0.23497 1.17431 0.81407 0.74842 0.53859 0.92488 0.92534 0.79338 0.11714 0.16058 0.25551 1.17437 0.81400 0.75154 0.55570 0.92338 0.93916 0.76481 0.06580 0.17508 0.24292 1.17437 0.81404 0.75294 0.53196 0.92766 0.92892 0.77149 0.13255 0.10521 0.24136 1.17442 0.81436 0.79393 0.12241 0.84452 0.87183 0.80061 0.06161 0.05579 0.14499 1.17439 0.81420 0.72618 0.80132 0.81623 0.88869 0.91120 0.17959 0.22229 0.15637 1.17416 0.81431 0.72442 0.72284 0.88686 0.93539 0.92870 0.15151 0.24925 0.23337 0.49922 0.22809 0.50014 0.22559 0.48303 0.17934 0.50513 0.19361 0.51896 0.24790 0.51836 0.24174 0.51882 0.24170 0.50826 0.20104 0.50364 0.17221 0.51269 0.26136 0.51235 0.25897 0.50951 0.25233</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9750 -0.9251 -0.0570</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0817</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.6492 -107.6912 -103.5972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8716 -2.0914 -0.2825</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6700 -1.7120 2.3820 0.8716 -2.0914 -0.2825</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-298.9380 -58.4250 -18.0377 -105.6768 -19.0159 -13.3254 -32.0327 -22.6337 -6.3906 0.5948</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8068.8299 -1306.4638 -193.8634 -374.0858 -132.1473 -296.6203 -41.1106 -33.5723 -38.9230 -1634.4390 -1368.6909 -249.9437 -45.6751 -33.2793 -123.1393</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.782567"
                                 y3="1.860129"
                                 z3="0.369683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.966154"
                                 y3="1.487768"
                                 z3="-0.466428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.364445"
                                 y3="-2.415959"
                                 z3="0.012093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.255057"
                                 y3="-0.465081"
                                 z3="-0.27316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.097928"
                                 y3="-0.594673"
                                 z3="-0.075516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.225376"
                                 y3="-1.842855"
                                 z3="-0.019773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.478433"
                                 y3="-0.242474"
                                 z3="-0.016871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.508371"
                                 y3="0.281519"
                                 z3="-0.530018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.280735"
                                 y3="0.298991"
                                 z3="0.129804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.952686"
                                 y3="1.085701"
                                 z3="-0.169681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.403492"
                                 y3="-1.294501"
                                 z3="0.211106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.338719"
                                 y3="1.335442"
                                 z3="-0.092882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.782934"
                                 y3="-1.020972"
                                 z3="0.283673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.972419"
                                 y3="0.240636"
                                 z3="-0.282316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.050373"
                                 y3="0.896654"
                                 z3="0.771771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.77085"
                                 y3="0.585828"
                                 z3="0.177404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.233928"
                                 y3="-0.435006"
                                 z3="-0.950169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.285455"
                                 y3="1.073747"
                                 z3="-1.260601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.146701"
                                 y3="-1.584969"
                                 z3="0.054756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.245252"
                                 y3="1.899264"
                                 z3="-0.340949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.043553"
                                 y3="-2.323829"
                                 z3="0.334948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.69472"
                                 y3="2.366223"
                                 z3="-0.209004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.482977"
                                 y3="-1.845449"
                                 z3="0.463314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.3054"
                                 y3="0.136691"
                                 z3="1.524647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.373834"
                                 y3="1.66168"
                                 z3="1.178537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.302817"
                                 y3="-0.134651"
                                 z3="0.823379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.975767"
                                 y3="1.601617"
                                 z3="0.558629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.222616"
                                 y3="0.517531"
                                 z3="-0.831577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.0298999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,10,11,15,8,9,7,14,1,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28BrO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s9s10;s9s11;s2s4s5;s1s8;s9;s8;s8;s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.902608 0.000000 4.925455 4.606503 0.000000 4.273544 2.347816 2.262308 0.000000 6.387838 2.371000 3.913156 2.364825 0.000000 5.149502 3.588620 1.275516 1.401196 2.637956 0.000000 7.569180 3.028505 5.308328 3.748891 1.425930 4.034778 0.000000 2.910917 2.814596 2.755174 1.481278 3.738941 2.533652 5.040447 0.000000 10.186498 5.412812 8.113790 6.592629 4.282133 6.851231 2.857900 7.817023 0.000000 7.792612 2.961308 6.369187 4.485614 2.504526 5.104421 1.418560 5.531700 2.475564 0.000000 8.774303 4.422056 5.879317 4.756524 2.426424 4.666949 1.419320 6.163053 2.463711 2.452261 0.000000 9.148066 4.323733 7.682216 5.879176 3.772051 6.408282 2.440545 6.941505 1.418174 1.410445 2.807786 0.000000 9.990343 5.423123 7.287303 6.089040 3.726931 6.071850 2.450941 7.451289 1.419078 2.827261 1.408171 2.427305 0.000000 5.117166 1.260664 3.586916 1.463994 1.373372 2.445356 2.512077 2.548349 5.269618 3.046811 3.741241 4.452010 4.952311 0.000000 2.022487 3.375642 3.467134 2.483821 4.488915 3.385568 5.699761 1.538445 8.377153 6.079374 6.838705 7.452439 8.079371 3.318925 0.000000 11.625071 6.827536 9.617259 8.106948 5.799965 8.359248 4.375920 9.311123 1.518218 3.866357 3.856926 2.559344 2.558302 6.767731 9.844101 0.000000 3.067236 3.822226 2.367725 2.091692 4.422159 2.623348 5.791302 1.102890 8.614208 6.418403 6.792836 7.823963 8.132392 3.397052 2.184511 10.119739 0.000000 3.084119 2.486218 3.715379 2.098750 3.954154 3.342154 5.096462 1.100486 7.731798 5.350549 6.335505 6.731399 7.532248 2.645988 2.178760 9.182733 1.808952 0.000000 6.612931 3.222553 3.323589 2.409739 1.028348 2.095937 2.109143 3.889288 4.812185 3.404449 2.571439 4.549588 3.976497 2.031812 4.680942 6.304349 4.363223 4.318647 0.000000 7.063764 2.252862 6.324167 4.224557 2.757993 5.113890 2.178633 5.024916 3.463617 1.091642 3.441863 2.182209 3.918898 2.769936 5.503364 4.740765 5.986767 4.696226 3.772796 0.000000 8.874393 4.922277 5.418410 4.722582 2.635131 4.310559 2.185218 6.193534 3.453441 3.447869 1.097456 3.905222 2.173825 4.006692 6.906393 4.731139 6.680265 6.518253 2.328440 4.350706 0.000000 9.508417 4.749916 8.529359 6.589404 4.660647 7.266340 3.428431 7.505569 2.175236 2.162398 3.904441 1.096690 3.423974 5.128907 7.944056 2.762143 8.441544 7.176294 5.517064 2.497070 5.001882 0.000000 10.914278 6.455059 7.881061 6.917291 4.591670 6.725726 3.439098 8.329007 2.179622 3.923607 2.165967 3.425894 1.096400 5.888044 8.968408 2.766129 8.942691 8.475974 4.654964 5.015235 2.489201 4.337227 0.000000 2.546802 4.115866 3.112753 2.792516 4.741805 3.260419 5.997730 2.208592 8.700210 6.552481 6.984478 7.904806 8.264463 3.792714 1.099730 10.175835 2.540995 3.110621 4.734920 6.115296 6.912217 8.484002 9.071432 0.000000 2.548651 2.921144 4.241205 2.807526 4.326305 3.877715 5.347831 2.200479 7.845330 5.524605 6.561435 6.839686 7.695241 3.149643 1.099286 9.262018 3.109219 2.510552 4.713597 4.868392 6.778201 7.237825 8.633712 1.820220 0.000000 12.257303 7.558689 9.965867 8.634163 6.286515 8.738360 4.898196 9.912835 2.181262 4.625912 4.113984 3.433160 2.725189 7.368341 10.404557 1.104247 10.689184 9.886260 6.655109 5.574176 4.813771 3.757972 2.523547 10.634833 9.848376 0.000000 11.762693 7.018117 10.182297 8.526990 6.306727 8.913904 4.894679 9.637255 2.180334 4.120896 4.611878 2.729348 3.429590 7.129989 10.053153 1.104152 10.519609 9.452961 6.920464 4.824480 5.560707 2.525283 3.757628 10.429841 9.370322 1.786527 0.000000 12.139605 7.263133 10.061256 8.552677 6.270600 8.809031 4.873256 9.738519 2.177823 4.358121 4.353890 3.087315 3.092381 7.221280 10.404267 1.107609 10.500509 9.533984 6.765670 5.188840 5.186393 3.193042 3.207298 10.795182 9.871246 1.780633 1.780126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0518176 0.1214235 0.1104065</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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7140 NPrTT= 36135 LenC2= 6313 LenP2D= 20735.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 185 RedAO= T EigKep= 6.80D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-715.027611776977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.703007127385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.324604649592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.178764682818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.475757555432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.373820876698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195056193881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.382910230155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009089353457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.393099502661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010189272506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395274535818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002175033157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395511077950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236542132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395527053517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015975567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395528333069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001279552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395528465309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395528485963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395528488352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395528488918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.395528488948</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">-715.395528488967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-715.395528489</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.039467819582e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.681346384838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.253095006150e+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=151355451.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123501 IEndB=      123501 NGot=   402653184 MDV=   254515069</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   254515069 LenY=   254480403</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=  17205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.56390055e+00 -3.63959168e-01 -2.24374222e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">35 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014461951 0.010112346 -0.002320720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304191 0.063383410 -0.005372684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.115263265 -0.046206628 -0.002220828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003675334 0.040457029 -0.010339736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004495060 0.005360303 0.000014004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.124620532 0.010225934 0.008654309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018240785 -0.010030935 -0.000474267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602961 -0.003483412 -0.014189370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006613825 0.002209584 0.002166189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008882512 0.014313083 -0.002759504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495231 -0.001993470 -0.000703501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492605 0.001318979 0.000139426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296521 -0.003602350 0.000655967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004168714 -0.070998470 0.005466615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016214092 -0.002814581 0.013107268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011966666 0.003186765 0.000690544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007232970 0.001368322 0.005539728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170019 -0.005390211 0.008378675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007303167 0.003303336 -0.000296484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002049868 -0.004120897 0.000720227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109936 -0.005394171 0.000413965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001579574 0.003519694 0.000085612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003377415 -0.002562080 0.000857631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002031643 -0.000351596 -0.002771516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004676282 -0.002497737 -0.003782128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001731605 -0.003657368 0.001597275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000386904 0.003978629 0.000626666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003146474 0.000366491 -0.003883364</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.124620532</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023012919</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417178879122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194499330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015620208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417193328381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001170949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194710379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001381997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194750986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194780915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194786819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194787061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194787105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417194787087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-715.417194787</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.032585471856e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.659830727748e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.242739918354e+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=151355451.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123501 IEndB=      123501 NGot=   402653184 MDV=   254515069</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   254515069 LenY=   254480403</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=  17205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="185">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="185">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="185">-18.821438 -18.775129 -14.150287 -14.105317 -14.066217 -10.066270 -9.969083 -9.968785 -9.967795 -9.924418 -9.922306 -9.916706 -9.913486 -9.912725 -9.899635 -1.084624 -1.002031 -0.911764 -0.886264 -0.788539 -0.771201 -0.721764 -0.710294 -0.688586 -0.661768 -0.632524 -0.600634 -0.583137 -0.553963 -0.529757 -0.514463 -0.492503 -0.472915 -0.459438 -0.440468 -0.430470 -0.421501 -0.405404 -0.397005 -0.393389 -0.390333 -0.383522 -0.379860 -0.375544 -0.353605 -0.351778 -0.347608 -0.339626 -0.326468 -0.311034 -0.283727 -0.275880 -0.256034 -0.251274 -0.249097 -0.237819 -0.224389 -0.207132 -0.140797 -0.066743 -0.052809 -0.049742 -0.007553 0.035474 0.040571 0.046379 0.056559 0.071112 0.077594 0.089227 0.094482 0.097230 0.100866 0.110765 0.126156 0.132289 0.143897 0.146920 0.154489 0.156668 0.164640 0.170513 0.179933 0.189031 0.193913 0.202234 0.210191 0.223026 0.230281 0.236516 0.242234 0.254384 0.258854 0.270175 0.276979 0.286002 0.306344 0.310613 0.313691 0.318600 0.333125 0.340808 0.344759 0.353759 0.354962 0.366877 0.373916 0.380671 0.390072 0.398903 0.409471 0.412665 0.417440 0.422209 0.427646 0.429878 0.450797 0.458757 0.469376 0.470456 0.478145 0.492273 0.502413 0.527532 0.556709 0.569758 0.596498 0.607933 0.617766 0.626684 0.634938 0.645234 0.656457 0.684224 0.710086 0.730736 0.742364 0.757832 0.804638 0.810465 0.862194 0.879424 0.886223 0.913375 0.924830 0.934363 0.942741 0.955833 0.977105 1.016713 1.025170 1.028568 1.058504 1.072004 1.078602 1.091334 1.117500 1.129120 1.195269 1.196200 1.228012 1.268631 1.288098 1.340782 1.414577 1.428414 1.481748 1.674346 1.686323 6.332990 22.281831 22.365652 22.467020 22.533389 22.564450 22.581604 22.602095 22.645785 22.694278 22.769974 31.281971 31.429237 31.490810 41.476015 41.522029</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="185">29.116514 29.117228 22.048821 22.043872 22.043970 15.958850 15.957455 15.957056 15.958384 15.956561 15.954634 15.955103 15.954859 15.954356 15.956137 2.469754 2.414777 2.370647 2.057270 1.509627 1.073284 1.347897 1.705886 1.598736 1.874631 1.603136 1.529916 1.421435 1.583818 1.561921 1.499069 1.802676 1.754788 1.455839 1.241657 1.385780 1.374529 1.556516 1.671258 1.705654 1.393256 1.431124 0.958060 1.892192 1.162148 1.223603 1.190954 1.253432 1.511241 1.370074 1.477497 2.080876 2.211412 1.018622 0.759285 1.136302 2.536860 1.518035 2.491322 1.490774 1.743338 1.360475 2.098928 0.377986 0.535402 1.037148 1.477841 1.877547 2.205145 1.656881 1.525368 1.298529 1.672431 1.460163 1.148911 1.263815 1.350260 1.299008 1.302256 1.222740 1.052697 1.360916 1.346530 1.469784 1.594637 1.640898 1.661603 1.405888 1.266015 1.680347 1.456666 1.688266 1.324284 1.232403 1.560354 1.443720 1.756006 1.623000 2.070184 1.379389 1.693284 1.519682 1.581627 2.034836 2.088896 2.202407 2.274702 2.105544 1.704058 1.720495 1.860180 1.721918 1.726383 1.673946 2.209512 2.169380 1.631498 1.337312 1.413187 1.568592 2.779380 1.661878 2.311879 2.316051 2.376592 2.291647 2.284565 2.335505 3.225954 2.604159 2.233233 2.130219 2.000797 2.431881 2.632432 2.576753 2.251784 2.615794 2.525772 2.795256 2.623964 2.918435 2.980337 2.780633 2.897389 2.910795 2.723393 3.012007 2.811650 2.809487 2.736841 3.002043 2.841525 2.627491 2.533257 2.701847 2.863916 2.736794 3.172020 2.774011 3.205498 2.597837 2.984836 2.903530 3.273214 3.671351 3.603153 5.020069 5.024971 3.042090 57.407583 57.396590 57.406547 57.412655 57.408060 57.380241 57.400346 57.383228 57.396900 57.382272 80.083160 80.065839 80.072802 105.844231 105.844932</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.032585471856D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1644.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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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>
                           <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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="185">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="185">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="185">1.21425 0.76884 1.03983 1.26679 1.34496 0.27534 0.46891 0.54633 0.02385 0.02589 0.02202 1.13252 0.85917 0.97459 0.85988 1.30161 1.02289 1.05521 0.43587 0.21972 0.39142 1.13274 0.85885 0.99270 0.93063 1.03853 1.25714 0.99638 0.24833 0.40828 0.36613 1.15946 0.83068 0.84744 0.73565 0.97474 0.92164 1.10673 0.16901 0.03440 0.41005 1.15908 0.83116 0.82072 0.74659 0.96871 1.01123 1.15850 0.13047 0.18460 0.45730 1.16041 0.82970 0.95317 0.84573 1.05914 0.85721 0.79058 0.11346 0.11084 0.24125 1.17438 0.81412 0.76445 0.30753 0.80043 0.95019 0.82394 -0.09583 -0.21141 0.19406 1.17430 0.81423 0.73767 0.62996 0.81038 0.92573 0.91109 0.08202 0.13704 0.11070 1.17442 0.81407 0.75822 0.38823 0.90173 0.90874 0.76082 -0.12308 -0.22803 0.19588 1.17435 0.81407 0.75137 0.54947 0.93970 0.91649 0.77031 0.07138 0.11659 0.23676 1.17434 0.81409 0.74784 0.55175 0.91941 0.91592 0.79128 0.12276 0.14822 0.25616 1.17440 0.81403 0.75176 0.56454 0.91526 0.93207 0.76175 0.06057 0.15922 0.24475 1.17440 0.81407 0.75274 0.54465 0.91869 0.92291 0.76868 0.11675 0.10796 0.24382 1.17444 0.81440 0.79391 0.12258 0.83760 0.86525 0.80072 0.08551 0.04492 0.15434 1.17446 0.81419 0.73074 0.79658 0.77377 0.90917 0.90409 0.16708 0.24872 0.14602 1.17419 0.81433 0.72338 0.73081 0.87266 0.93353 0.92580 0.14898 0.24959 0.23308 0.50371 0.22038 0.50428 0.21474 0.47998 0.17230 0.50749 0.19603 0.51493 0.25702 0.51551 0.25098 0.51577 0.24986 0.50872 0.19568 0.50791 0.18020 0.50995 0.26492 0.50981 0.26247 0.50658 0.25540</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.002971 -0.252883 -0.229698 -0.189799 -0.468364 0.038498 0.478136 -0.333113 0.448990 -0.340491 -0.441780 -0.378356 -0.364663 0.306325 -0.664812 -0.806351 0.275913 0.280980 0.347730 0.296478 0.228048 0.233514 0.234370 0.295595 0.311891 0.225130 0.227729 0.238015</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">-1.56945137e+00 -3.76772629e-01 1.06353425e-01</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">-3.9891 -0.9577 0.2703</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1114</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.5523 -109.0510 -104.1227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5627 -1.6641 -0.1590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6897 -2.8090 2.1193 0.5627 -1.6641 -0.1590</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-321.4584 -54.7351 -15.0893 -105.0868 -19.1150 -12.6966 -34.8079 -22.8069 -3.5582 2.6901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8541.4925 -1187.4701 -206.2075 -368.2523 -150.2125 -274.0505 -20.1934 -46.1794 -17.0382 -1671.7878 -1452.3727 -229.8973 -42.2858 -34.9280 -111.6291</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">-715.4171948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.119E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.967E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5127671,-2.0884413,1.5756742,0.4183551,-1.2371834,-0.1182079</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H12Br1N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5694514 -0.3767726 0.1063534</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.78256707"
                        y3="1.86012857"
                        z3="0.36968256">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012540 -0.000013440 0.000006541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030456 -0.000021453 0.000038794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000189176 -0.000013613 -0.000035332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000122719 -0.000288710 0.000036238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034345 0.000033707 -0.000037748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000274502 0.000151276 0.000033360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048452 0.000042071 0.000011830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000112113 0.000081375 0.000101879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006172 0.000057853 -0.000003209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000074731 -0.000059615 0.000007831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000047832 0.000010721 -0.000002280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000047867 -0.000038235 0.000020778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000052468 -0.000025818 0.000004142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000241510 0.000086270 -0.000086898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000103638 0.000034635 -0.000106896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027228 0.000015987 -0.000009321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013170 -0.000000932 -0.000007374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000036539 -0.000010668 -0.000009813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000045511 -0.000013488 0.000019748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013413 0.000015564 -0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004703 -0.000006162 0.000001115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004076 0.000013396 -0.000003999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002577 -0.000002357 0.000001834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000050545 -0.000020607 0.000004320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019910 -0.000032082 0.000003888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009975 -0.000008337 0.000007779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016545 0.000010784 -0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003347 0.000001878 0.000004578</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.9661539"
                        y3="1.48776771"
                        z3="-0.46642794"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.36444521"
                        y3="-2.41595896"
                        z3="0.012093"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.25505656"
                        y3="-0.46508069"
                        z3="-0.27316021"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.09792846"
                        y3="-0.59467301"
                        z3="-0.07551553"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.22537634"
                        y3="-1.84285524"
                        z3="-0.01977268"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47843319"
                        y3="-0.24247369"
                        z3="-0.01687101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.50837133"
                        y3="0.2815187"
                        z3="-0.53001799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.2807353"
                        y3="0.29899057"
                        z3="0.12980423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95268618"
                        y3="1.08570068"
                        z3="-0.16968077"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.40349157"
                        y3="-1.29450109"
                        z3="0.21110552"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.33871868"
                        y3="1.33544237"
                        z3="-0.09288188"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.78293426"
                        y3="-1.02097188"
                        z3="0.28367288"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9724188"
                        y3="0.24063595"
                        z3="-0.28231552"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05037345"
                        y3="0.89665439"
                        z3="0.77177067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.7708505"
                        y3="0.5858277"
                        z3="0.17740378"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.2339276"
                        y3="-0.43500648"
                        z3="-0.95016894"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.28545484"
                        y3="1.07374719"
                        z3="-1.26060059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.14670085"
                        y3="-1.58496867"
                        z3="0.05475648"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24525167"
                        y3="1.89926414"
                        z3="-0.3409487"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.04355254"
                        y3="-2.32382925"
                        z3="0.334948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.69472038"
                        y3="2.36622277"
                        z3="-0.20900365"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.48297737"
                        y3="-1.84544874"
                        z3="0.46331448"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.30540012"
                        y3="0.13669054"
                        z3="1.52464658"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.37383422"
                        y3="1.66168002"
                        z3="1.17853732"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.30281654"
                        y3="-0.13465109"
                        z3="0.82337919"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.97576683"
                        y3="1.60161661"
                        z3="0.55862935"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.22261583"
                        y3="0.51753087"
                        z3="-0.83157663"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.0298999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12BrN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h2-5,12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,10,11,15,8,9,7,14,1,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28BrO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s9s10;s9s11;s2s4s5;s1s8;s9;s8;s8;s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267342</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12BrN3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.78257"
                        y3="1.86013"
                        z3="0.36968"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.96615"
                        y3="1.48777"
                        z3="-0.46643"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.36444"
                        y3="-2.41596"
                        z3="0.01209"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.25506"
                        y3="-0.46508"
                        z3="-0.27316"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.09793"
                        y3="-0.59467"
                        z3="-0.07552"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.22538"
                        y3="-1.84286"
                        z3="-0.01977"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47843"
                        y3="-0.24247"
                        z3="-0.01687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.50837"
                        y3="0.28152"
                        z3="-0.53002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.28073"
                        y3="0.29899"
                        z3="0.1298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95269"
                        y3="1.0857"
                        z3="-0.16968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.40349"
                        y3="-1.2945"
                        z3="0.21111"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.33872"
                        y3="1.33544"
                        z3="-0.09288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.78293"
                        y3="-1.02097"
                        z3="0.28367"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.97242"
                        y3="0.24064"
                        z3="-0.28232"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05037"
                        y3="0.89665"
                        z3="0.77177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.77085"
                        y3="0.58583"
                        z3="0.1774"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.23393"
                        y3="-0.43501"
                        z3="-0.95017"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.28546"
                        y3="1.07375"
                        z3="-1.2606"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1467"
                        y3="-1.58497"
                        z3="0.05476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24525"
                        y3="1.89926"
                        z3="-0.34095"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.04355"
                        y3="-2.32383"
                        z3="0.33495"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.69472"
                        y3="2.36622"
                        z3="-0.2090"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.48298"
                        y3="-1.84545"
                        z3="0.46331"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.3054"
                        y3="0.13669"
                        z3="1.52465"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.37383"
                        y3="1.66168"
                        z3="1.17854"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.30282"
                        y3="-0.13465"
                        z3="0.82338"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.97577"
                        y3="1.60162"
                        z3="0.55863"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.22262"
                        y3="0.51753"
                        z3="-0.83158"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C10H12BrN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.0298999999998</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/C10H12BrN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h2-5,12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,10,11,15,8,9,7,14,1,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28BrO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s9s10;s9s11;s2s4s5;s1s8;s9;s8;s8;s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;/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-19434.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=000267342-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267342</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000303 0.000082 0.112479 0.032555</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.312070e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">998.4150715493</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">427</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="Br"
                                 id="a1"
                                 x3="5.782567"
                                 y3="1.860129"
                                 z3="0.369683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.966154"
                                 y3="1.487768"
                                 z3="-0.466428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.364445"
                                 y3="-2.415959"
                                 z3="0.012093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.255057"
                                 y3="-0.465081"
                                 z3="-0.27316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.097928"
                                 y3="-0.594673"
                                 z3="-0.075516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.225376"
                                 y3="-1.842855"
                                 z3="-0.019773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.478433"
                                 y3="-0.242474"
                                 z3="-0.016871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.508371"
                                 y3="0.281519"
                                 z3="-0.530018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.280735"
                                 y3="0.298991"
                                 z3="0.129804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.952686"
                                 y3="1.085701"
                                 z3="-0.169681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.403492"
                                 y3="-1.294501"
                                 z3="0.211106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.338719"
                                 y3="1.335442"
                                 z3="-0.092882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.782934"
                                 y3="-1.020972"
                                 z3="0.283673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.972419"
                                 y3="0.240636"
                                 z3="-0.282316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.050373"
                                 y3="0.896654"
                                 z3="0.771771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.77085"
                                 y3="0.585828"
                                 z3="0.177404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.233928"
                                 y3="-0.435006"
                                 z3="-0.950169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.285455"
                                 y3="1.073747"
                                 z3="-1.260601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.146701"
                                 y3="-1.584969"
                                 z3="0.054756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.245252"
                                 y3="1.899264"
                                 z3="-0.340949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.043553"
                                 y3="-2.323829"
                                 z3="0.334948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.69472"
                                 y3="2.366223"
                                 z3="-0.209004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.482977"
                                 y3="-1.845449"
                                 z3="0.463314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.3054"
                                 y3="0.136691"
                                 z3="1.524647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.373834"
                                 y3="1.66168"
                                 z3="1.178537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.302817"
                                 y3="-0.134651"
                                 z3="0.823379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.975767"
                                 y3="1.601617"
                                 z3="0.558629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.222616"
                                 y3="0.517531"
                                 z3="-0.831577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.0298999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,10,11,15,8,9,7,14,1,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28BrO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s9s10;s9s11;s2s4s5;s1s8;s9;s8;s8;s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.902608 0.000000 4.925456 4.606503 0.000000 4.273544 2.347817 2.262308 0.000000 6.387838 2.371000 3.913155 2.364825 0.000000 5.149502 3.588620 1.275516 1.401195 2.637955 0.000000 7.569180 3.028505 5.308328 3.748891 1.425930 4.034777 0.000000 2.910917 2.814595 2.755175 1.481278 3.738941 2.533652 5.040447 0.000000 10.186498 5.412811 8.113790 6.592629 4.282133 6.851230 2.857900 7.817023 0.000000 7.792611 2.961308 6.369187 4.485614 2.504526 5.104421 1.418561 5.531699 2.475564 0.000000 8.774303 4.422057 5.879317 4.756525 2.426425 4.666949 1.419320 6.163053 2.463710 2.452261 0.000000 9.148067 4.323733 7.682216 5.879176 3.772051 6.408281 2.440545 6.941504 1.418173 1.410445 2.807785 0.000000 9.990343 5.423123 7.287302 6.089040 3.726931 6.071850 2.450941 7.451289 1.419079 2.827262 1.408171 2.427305 0.000000 5.117166 1.260664 3.586915 1.463995 1.373372 2.445356 2.512077 2.548349 5.269618 3.046812 3.741241 4.452010 4.952311 0.000000 2.022487 3.375642 3.467133 2.483820 4.488914 3.385567 5.699760 1.538445 8.377152 6.079374 6.838704 7.452439 8.079371 3.318925 0.000000 11.625070 6.827535 9.617259 8.106948 5.799965 8.359247 4.375919 9.311122 1.518217 3.866357 3.856925 2.559343 2.558302 6.767731 9.844100 0.000000 3.067236 3.822226 2.367725 2.091692 4.422159 2.623348 5.791302 1.102891 8.614208 6.418404 6.792837 7.823964 8.132392 3.397052 2.184511 10.119738 0.000000 3.084119 2.486218 3.715379 2.098750 3.954154 3.342153 5.096463 1.100485 7.731798 5.350549 6.335506 6.731399 7.532248 2.645988 2.178761 9.182733 1.808951 0.000000 6.612932 3.222553 3.323589 2.409739 1.028348 2.095936 2.109143 3.889288 4.812185 3.404449 2.571440 4.549588 3.976497 2.031812 4.680942 6.304349 4.363223 4.318647 0.000000 7.063765 2.252863 6.324168 4.224557 2.757994 5.113890 2.178633 5.024916 3.463616 1.091641 3.441863 2.182209 3.918898 2.769937 5.503364 4.740764 5.986767 4.696227 3.772797 0.000000 8.874394 4.922277 5.418410 4.722583 2.635131 4.310559 2.185218 6.193534 3.453441 3.447869 1.097456 3.905222 2.173824 4.006692 6.906393 4.731138 6.680265 6.518253 2.328440 4.350705 0.000000 9.508416 4.749915 8.529359 6.589404 4.660648 7.266339 3.428432 7.505569 2.175236 2.162398 3.904441 1.096691 3.423975 5.128906 7.944056 2.762143 8.441544 7.176294 5.517065 2.497069 5.001882 0.000000 10.914278 6.455059 7.881060 6.917291 4.591670 6.725725 3.439097 8.329006 2.179622 3.923607 2.165966 3.425894 1.096400 5.888044 8.968408 2.766129 8.942691 8.475973 4.654964 5.015235 2.489200 4.337227 0.000000 2.546802 4.115866 3.112754 2.792516 4.741805 3.260420 5.997730 2.208592 8.700209 6.552481 6.984478 7.904806 8.264463 3.792714 1.099729 10.175834 2.540996 3.110622 4.734920 6.115296 6.912217 8.484001 9.071432 0.000000 2.548651 2.921143 4.241205 2.807525 4.326304 3.877714 5.347831 2.200478 7.845329 5.524605 6.561435 6.839686 7.695241 3.149643 1.099285 9.262018 3.109219 2.510552 4.713597 4.868392 6.778201 7.237825 8.633712 1.820219 0.000000 12.257304 7.558689 9.965867 8.634164 6.286516 8.738360 4.898196 9.912835 2.181263 4.625913 4.113984 3.433160 2.725190 7.368342 10.404557 1.104248 10.689185 9.886261 6.655110 5.574176 4.813771 3.757972 2.523548 10.634833 9.848376 0.000000 11.762693 7.018117 10.182297 8.526991 6.306728 8.913904 4.894679 9.637255 2.180335 4.120896 4.611878 2.729348 3.429590 7.129989 10.053153 1.104152 10.519609 9.452961 6.920465 4.824480 5.560707 2.525284 3.757628 10.429842 9.370322 1.786528 0.000000 12.139605 7.263133 10.061256 8.552678 6.270600 8.809030 4.873256 9.738519 2.177823 4.358122 4.353890 3.087314 3.092381 7.221280 10.404267 1.107610 10.500510 9.533984 6.765670 5.188839 5.186393 3.193042 3.207298 10.795182 9.871246 1.780633 1.780126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12BrN3O2</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="Br"
                                 id="a1"
                                 x3="4.782345"
                                 y3="-0.911012"
                                 z3="-0.16053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.059712"
                                 y3="-1.11277"
                                 z3="0.580649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.845909"
                                 y3="3.040273"
                                 z3="-0.003051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.981047"
                                 y3="0.97752"
                                 z3="0.336214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.365139"
                                 y3="0.805903"
                                 z3="0.09465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.786227"
                                 y3="2.331158"
                                 z3="0.03116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6898"
                                 y3="0.282587"
                                 z3="0.026159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.311498"
                                 y3="0.402352"
                                 z3="0.641609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.399655"
                                 y3="-0.608655"
                                 z3="-0.146948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.99893"
                                 y3="-1.08818"
                                 z3="0.220463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.733063"
                                 y3="1.202527"
                                 z3="-0.256294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.341388"
                                 y3="-1.511222"
                                 z3="0.129921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.066124"
                                 y3="0.756866"
                                 z3="-0.341611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.204149"
                                 y3="0.118223"
                                 z3="0.350285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.953015"
                                 y3="-0.185541"
                                 z3="-0.627111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.841391"
                                 y3="-1.080432"
                                 z3="-0.208669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.933598"
                                 y3="1.217942"
                                 z3="1.046791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.173049"
                                 y3="-0.385472"
                                 z3="1.397409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.242416"
                                 y3="1.813804"
                                 z3="-0.068365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.199916"
                                 y3="-1.800762"
                                 z3="0.433731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.500918"
                                 y3="2.263727"
                                 z3="-0.412416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.569283"
                                 y3="-2.573641"
                                 z3="0.278449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.858981"
                                 y3="1.480899"
                                 z3="-0.563528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.127791"
                                 y3="0.573512"
                                 z3="-1.403446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.385271"
                                 y3="-1.042649"
                                 z3="-1.016292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.444736"
                                 y3="-0.454867"
                                 z3="-0.889848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.91072"
                                 y3="-2.126531"
                                 z3="-0.555111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.319415"
                                 y3="-1.033761"
                                 z3="0.789387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.0298999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,10,11,15,8,9,7,14,1,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28BrO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s9s10;s9s11;s2s4s5;s1s8;s9;s8;s8;s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0518174 0.1214235 0.1104065</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= 7140 NPrTT= 36135 LenC2= 6313 LenP2D= 20735.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 185 RedAO= T EigKep= 6.80D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-715.028161223694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.366271015147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.661890208547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.780251161783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.413980146636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.157109669569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.623141492214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.352575955037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.195466285468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.311146137931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041429817106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.411412296693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100266158762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.416396636334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004984339641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417105933541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000709297208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417168596725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062663184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175041758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006445033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175607377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000565619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175701027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175707967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175708796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175708953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175708962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175708956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.417175708973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-715.417175709</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.032587114467e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.659831049078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.242740090373e+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=151355755.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123805 IEndB=      123805 NGot=   939524096 MDV=   791385677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   791385677 LenY=   791351011</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=  17205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523627 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=151240479.</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= 17205 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.47D-15 1.15D-09 XBig12= 6.01D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.47D-15 1.15D-09 XBig12= 3.04D+02 4.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.47D-15 1.15D-09 XBig12= 1.09D+00 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.47D-15 1.15D-09 XBig12= 5.57D-04 2.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.47D-15 1.15D-09 XBig12= 1.07D-07 3.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.47D-15 1.15D-09 XBig12= 6.29D-12 3.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.47D-15 1.15D-09 XBig12= 1.24D-15 3.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 416 with 87 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 168.87 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">273.440 8.735 156.670 12.637 -10.865 76.507</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.804 18.579 372.425 29.376 -42.967 121.135</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">PT1450.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 16:33:58 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.82144 -18.77512 -14.15029 -14.10531 -14.06622 -10.06626 -9.96908 -9.96879 -9.96779 -9.92442 -9.92230 -9.91671 -9.91348 -9.91272 -9.89963 -1.08462 -1.00203 -0.91176 -0.88627 -0.78854 -0.77120 -0.72176 -0.71029 -0.68858 -0.66177 -0.63252 -0.60063 -0.58313 -0.55396 -0.52976 -0.51446 -0.49250 -0.47292 -0.45944 -0.44046 -0.43047 -0.42150 -0.40540 -0.39700 -0.39339 -0.39033 -0.38352 -0.37986 -0.37555 -0.35361 -0.35178 -0.34760 -0.33963 -0.32646 -0.31103 -0.28373 -0.27588 -0.25603 -0.25127 -0.24909 -0.23781 -0.22439 -0.20713</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.14080 -0.06674 -0.05281 -0.04974 -0.00755 0.03547 0.04056 0.04638 0.05656 0.07112 0.07760 0.08923 0.09449 0.09723 0.10086 0.11076 0.12617 0.13230 0.14390 0.14693 0.15449 0.15667 0.16465 0.17052 0.17994 0.18906 0.19392 0.20226 0.21019 0.22305 0.23030 0.23652 0.24224 0.25441 0.25886 0.27018 0.27699 0.28601 0.30637 0.31063 0.31371 0.31862 0.33315 0.34083 0.34478 0.35377 0.35496 0.36689 0.37392 0.38066 0.39009 0.39887 0.40947 0.41267 0.41744 0.42223 0.42764 0.42988 0.45078 0.45877 0.46941 0.47046 0.47816 0.49227 0.50241 0.52754 0.55671 0.56977 0.59650 0.60793 0.61777 0.62669 0.63493 0.64523 0.65645 0.68421 0.71009 0.73073 0.74236 0.75783 0.80461 0.81046 0.86216 0.87944 0.88624 0.91337 0.92483 0.93439 0.94273 0.95583 0.97712 1.01671 1.02515 1.02856 1.05850 1.07201 1.07861 1.09131 1.11753 1.12912 1.19527 1.19620 1.22801 1.26864 1.28810 1.34079 1.41460 1.42844 1.48177 1.67433 1.68635 6.33302 22.28183 22.36566 22.46702 22.53339 22.56445 22.58161 22.60210 22.64579 22.69428 22.76998 31.28197 31.42924 31.49081 41.47601 41.52204</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.002976 -0.252965 -0.229688 -0.189852 -0.468567 0.038470 0.478220 -0.332910 0.448915 -0.340344 -0.441869 -0.378333 -0.364646 0.306539 -0.664916 -0.806256 0.275878 0.280932 0.347764 0.296425 0.228056 0.233499 0.234365 0.295610 0.311890 0.225110 0.227705 0.237993</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.002976 -0.252965 -0.229688 -0.189852 -0.120803 0.038470 0.478220 0.223899 0.448915 -0.043919 -0.213813 -0.144834 -0.130282 0.306539 -0.057416 -0.115448</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">-1.60129690e+00 1.74353024e-01 -1.46505408e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73439973e+02 8.73531040e+00 1.56669579e+02 1.26369522e+01 -1.08648629e+01 7.65074580e+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">-22.5180 -10.6082 -5.7216 -1.5812 -0.0007 -0.0006 0.0003 19.0470 26.2009</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">-22.3056 18.9895 26.0950 43.8757 56.4515 76.9746 98.2792 120.9529 156.5418 169.7101 201.7187 246.2188 285.6430 335.6569 345.5096 361.7435 378.7525 408.7732 430.5091 478.0636 516.4823 534.2935 635.3834 639.4635 689.4231 716.9553 722.4800 760.6727 771.8996 787.2324 830.3741 832.5304 850.9547 851.7328 910.7914 948.8212 984.1579 988.8737 1008.9476 1020.7571 1042.8518 1047.4740 1088.3574 1131.8602 1194.6326 1204.0914 1224.1518 1231.8177 1238.8334 1264.0877 1315.0223 1324.9320 1352.7712 1370.8948 1377.3166 1398.4886 1414.7763 1434.7055 1447.5233 1470.1804 1473.4867 1508.1856 1523.6557 1595.6718 1627.4723 1658.4715 2975.1708 3046.3352 3056.3386 3068.2720 3085.9151 3114.4898 3120.9233 3130.2595 3141.3578 3160.4171 3191.6146 3441.2274</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">1.0213 6.2702 5.6377 5.5125 2.6353 5.7791 6.1861 8.4563 8.8211 4.3158 6.7965 8.4963 3.9890 3.0498 4.3859 4.2258 5.2708 2.9442 9.3896 10.3653 2.5550 5.8803 6.9683 5.6317 6.9410 2.9830 2.0784 2.6808 1.2209 2.8964 1.4564 5.5388 1.2754 5.3751 2.6526 1.3469 1.3404 1.4017 2.9828 1.5628 4.3470 1.5537 3.9816 1.3034 1.1121 1.9450 2.5244 2.4231 1.2282 2.9975 1.3311 1.2013 1.3147 6.7724 5.5932 1.2226 3.4069 1.1215 1.0967 1.1133 1.0538 2.3277 2.2680 4.5378 6.2946 9.4518 1.0390 1.0592 1.0947 1.0556 1.0998 1.0879 1.1049 1.0909 1.0965 1.1126 1.0944 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0003 0.0013 0.0023 0.0063 0.0049 0.0202 0.0352 0.0729 0.1274 0.0732 0.1629 0.3035 0.1918 0.2024 0.3085 0.3258 0.4455 0.2899 1.0253 1.3957 0.4016 0.9890 1.6575 1.3568 1.9438 0.9034 0.6392 0.9139 0.4286 1.0576 0.5917 2.2619 0.5441 2.2974 1.2964 0.7144 0.7649 0.8076 1.7890 0.9594 2.7854 1.0044 2.7788 0.9838 0.9351 1.6614 2.2289 2.1663 1.1106 2.8220 1.3562 1.2425 1.4175 7.4989 6.2514 1.4088 4.0178 1.3601 1.3539 1.4178 1.3481 3.1195 3.1021 6.8074 9.8231 15.3172 5.4184 5.7915 6.0249 5.8549 6.1705 6.2177 6.3404 6.2981 6.3753 6.5476 6.5679 7.5094</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.5769 0.0074 0.4346 0.0434 0.7592 0.6830 1.0751 9.4529 5.2286 0.4673 16.0647 1.1867 0.6404 8.0483 2.3102 14.6091 16.8297 0.1159 5.7228 6.4517 32.0096 8.6377 0.4034 48.9438 11.6296 1.5012 3.3040 38.9850 37.4474 93.6526 102.4342 1.8237 13.8578 30.7675 131.1437 6.2835 3.0035 1.6969 1.5232 102.5255 2.0186 20.3286 45.5735 11.4279 0.4785 3.9807 5.3270 47.0837 8.6496 4.5838 10.7961 23.9037 15.7147 162.6635 78.9250 7.5356 28.5179 28.9013 10.0063 42.1640 13.2390 0.8846 573.2386 56.2478 2.0961 266.8289 39.7100 2.1386 22.7739 10.1925 17.3489 14.4145 1.1372 21.6081 15.3486 0.8004 2.4660 55.7675</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">35 8 8 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</array>
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