<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259412</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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="4.16477"
                        y3="-0.9161"
                        z3="0.86712"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.03036"
                        y3="-1.26405"
                        z3="-1.45979"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.44319"
                        y3="1.97107"
                        z3="1.35266"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.28464"
                        y3="1.53057"
                        z3="-0.8438"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.15827"
                        y3="0.63149"
                        z3="-0.04961"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48816"
                        y3="-1.23247"
                        z3="-0.15575"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03058"
                        y3="-0.80269"
                        z3="-0.14229"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3102"
                        y3="-0.30879"
                        z3="0.78178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.45598"
                        y3="0.12467"
                        z3="-1.07238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.83389"
                        y3="-1.35935"
                        z3="0.81163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.80088"
                        y3="0.4983"
                        z3="-1.05536"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1793"
                        y3="-0.98984"
                        z3="0.83924"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.34332"
                        y3="1.11722"
                        z3="0.29249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.66243"
                        y3="-0.05911"
                        z3="-0.09632"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04438"
                        y3="0.32294"
                        z3="-0.07104"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.59613"
                        y3="-2.30287"
                        z3="0.16572"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.90735"
                        y3="-0.35543"
                        z3="1.82642"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.21958"
                        y3="0.55869"
                        z3="-1.81602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46372"
                        y3="-2.08873"
                        z3="1.53279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.18044"
                        y3="1.21801"
                        z3="-1.78292"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8540"
                        y3="-1.42241"
                        z3="1.57973"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13047"
                        y3="-0.34998"
                        z3="-1.84404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.50224"
                        y3="2.93065"
                        z3="1.07473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="C10H8BrNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</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/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/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-28901.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=000259412.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259412</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 6 22 13 23 13 15 7 8 16 9 10 13 17 11 18 12 19 14 20 14 21 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.9533 1.4126 0.9966 1.3649 1.0008 1.2106 1.156 1.5197 1.5517 1.1228 1.4006 1.4026 1.508 1.1206 1.3959 1.0944 1.3955 1.0905 1.4045 1.0915 1.4053 1.0912 1.434</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 13 2 2 2 7 7 8 6 6 9 1 1 1 6 6 13 7 7 11 7 7 12 9 9 14 10 10 14 3 3 4 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">22 23 7 8 16 8 16 16 9 10 10 6 13 17 13 17 17 11 18 18 12 19 19 14 20 20 14 21 21 4 8 8 12 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">111.961 112.8571 112.4969 111.5747 101.8924 109.5365 111.0571 110.0932 120.9679 119.0088 120.0203 110.1384 106.698 106.7171 112.2409 110.3654 110.4712 120.2516 119.9569 119.7916 120.1718 120.4001 119.4268 119.5432 120.2237 120.2331 119.58 120.3039 120.1158 121.2662 109.9467 128.7846 120.4328 119.8308 119.7364</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9783</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0687</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">22 22 22 23 23 2 2 8 8 16 16 2 2 2 7 7 7 16 16 16 6 6 10 10 6 6 9 9 1 1 6 6 17 17 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">6 6 6 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">7 8 16 4 8 9 10 9 10 9 10 1 13 17 1 13 17 1 13 17 11 18 11 18 12 19 12 19 3 4 3 4 3 4 14 20 14 20 14 21 14 21 12 15 12 15 11 15 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">69.3107 -54.2612 -171.7004 -2.6123 177.9102 -33.3498 146.0186 91.3495 -89.2821 -146.8317 32.5367 -58.3884 60.3356 -175.9648 176.3785 -64.8974 58.8021 53.983 172.7071 -63.5933 179.3236 -0.6625 -0.0384 179.9754 -179.5023 0.063 -0.1277 179.4375 -89.559 91.0139 149.7102 -29.7169 26.0697 -153.3574 0.1926 -179.7544 -179.8212 0.2318 0.1365 179.9308 -179.433 0.3613 -0.1836 179.8389 179.7634 -0.2141 0.0192 179.9968 -179.7755 0.2021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5170 LenP2D= 17850.</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= 167 RedAO= T EigKep= 7.19D-04 NBF= 167</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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 10 out of a maximum of 120</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="63">0.00179 0.00532 0.00826 0.01416 0.01546 0.01666 0.02025 0.02042 0.02074 0.02079 0.02100 0.02102 0.02112 0.02116 0.02151 0.04476 0.04651 0.05269 0.05773 0.06656 0.07656 0.07700 0.10846 0.14176 0.15452 0.15980 0.16000 0.16000 0.16103 0.17672 0.18209 0.18850 0.20964 0.22025 0.22932 0.23130 0.24100 0.24398 0.25233 0.25740 0.26822 0.30409 0.31248 0.31363 0.31719 0.34349 0.34639 0.34681 0.34756 0.40563 0.41341 0.41659 0.44122 0.45005 0.45206 0.45643 0.46552 0.47428 0.48081 0.50432 0.51577 0.88514 1.22656</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07494878D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00340175 0.00000558 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000354 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">3.85373 2.73625 1.88768 2.61220 1.88291 2.37606 2.26001 2.91382 2.94126 2.08748 2.67395 2.68169 2.87407 2.07627 2.66211 2.06649 2.65916 2.07362 2.68683 2.06815 2.68871 2.06796 2.72159 1.89627 1.92793 1.97810 1.97653 1.84002 1.89219 1.89940 1.87301 2.11147 2.09126 2.08042 1.93499 1.85513 1.81498 1.96817 1.95370 1.92834 2.10366 2.08365 2.09547 2.10855 2.09632 2.07814 2.09645 2.10050 2.08621 2.09077 2.10437 2.08803 2.14882 1.95314 2.18120 2.08642 2.09969 2.09705 3.13936 3.14297 1.46179 -0.70310 -2.74579 -0.03998 3.11010 -0.29025 2.84262 1.91992 -1.23039 -2.33136 0.80152 -1.11260 0.96521 -3.13062 2.95951 -1.24586 0.94148 0.91063 2.98844 -1.10739 -3.13688 0.03516 0.01338 -3.09776 3.13904 -0.02294 -0.01112 3.11009 -1.60315 1.54712 2.55639 -0.57653 0.35536 -2.77756 -0.00398 -3.13843 3.10696 -0.02749 -0.00058 3.13497 -3.12200 0.01355 -0.00781 3.14159 3.12669 -0.00709 0.01006 -3.13934 -3.12555 0.00824</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">-0.00002 0.00010 0.00027 0.00002 0.00006 0.00000 0.00020 -0.00008 0.00013 0.00008 -0.00009 -0.00007 0.00002 0.00004 -0.00005 0.00004 -0.00007 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00011 0.00018 -0.00013 -0.00012 0.00013 -0.00003 0.00003 0.00004 -0.00005 -0.00006 0.00007 -0.00001 -0.00004 0.00005 -0.00001 0.00012 0.00002 -0.00013 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00015 0.00002 0.00013 -0.00003 0.00004 -0.00001 0.00012 0.00008 -0.00003 -0.00007 -0.00006 -0.00007 0.00009 -0.00004 -0.00004 0.00006 0.00005 0.00004 0.00003 -0.00006 0.00005 -0.00003 -0.00002 0.00009 0.00002 -0.00005 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00012 -0.00009 0.00007 -0.00009 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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="110">0.00038 0.00002 0.00006 -0.00012 0.00003 0.00010 -0.00011 -0.00014 -0.00005 0.00008 -0.00003 -0.00003 -0.00027 0.00010 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00005 0.00021 -0.00018 -0.00007 0.00025 -0.00024 0.00007 0.00011 -0.00013 0.00019 -0.00016 -0.00003 0.00004 -0.00022 -0.00010 0.00063 -0.00033 -0.00007 -0.00001 0.00021 -0.00020 0.00005 -0.00018 0.00013 0.00004 0.00002 -0.00005 -0.00001 0.00003 -0.00002 -0.00027 0.00015 0.00011 -0.00004 0.00000 0.00003 0.00097 0.00024 -0.00029 -0.00053 -0.00034 -0.00060 0.00020 -0.00394 -0.00368 -0.00361 -0.00335 -0.00367 -0.00341 -0.00006 0.00011 0.00025 -0.00020 -0.00003 0.00010 -0.00030 -0.00013 0.00000 0.00023 0.00006 -0.00003 -0.00020 -0.00025 -0.00021 0.00001 0.00005 0.00092 0.00175 0.00064 0.00147 0.00065 0.00148 0.00004 -0.00007 0.00022 0.00011 0.00000 -0.00002 -0.00004 -0.00006 -0.00003 -0.00008 0.00008 0.00003 0.00001 0.00006 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">-0.00084 0.00002 0.00021 0.00033 0.00002 -0.00028 0.00027 0.00001 0.00047 0.00008 -0.00008 -0.00005 0.00050 -0.00009 -0.00002 0.00008 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00008 0.00043 -0.00028 -0.00048 -0.00008 0.00010 0.00025 0.00010 0.00016 -0.00048 0.00048 0.00000 0.00020 0.00113 0.00008 -0.00073 0.00038 -0.00096 0.00006 -0.00036 0.00031 -0.00004 0.00031 -0.00027 -0.00004 0.00004 0.00001 0.00005 -0.00005 0.00000 0.00014 -0.00040 0.00024 -0.00003 0.00007 -0.00004 0.00044 0.00415 -0.00348 -0.00336 -0.00356 -0.00035 0.00151 0.00778 0.00707 0.00751 0.00681 0.00789 0.00718 -0.00013 0.00097 -0.00059 0.00037 0.00146 -0.00010 0.00004 0.00114 -0.00042 -0.00038 -0.00073 0.00032 -0.00003 0.00038 0.00031 -0.00032 -0.00039 -0.00200 -0.00011 -0.00258 -0.00068 -0.00176 0.00013 -0.00015 -0.00029 0.00020 0.00006 0.00013 0.00028 0.00020 0.00035 -0.00004 -0.00001 0.00010 0.00013 0.00005 0.00002 -0.00010 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">-0.00046 0.00005 0.00028 0.00021 0.00006 -0.00018 0.00016 -0.00013 0.00042 0.00016 -0.00012 -0.00008 0.00023 0.00000 -0.00003 0.00008 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00013 0.00064 -0.00046 -0.00055 0.00016 -0.00015 0.00032 0.00021 0.00002 -0.00028 0.00032 -0.00004 0.00024 0.00091 -0.00002 -0.00010 0.00005 -0.00103 0.00005 -0.00015 0.00011 0.00001 0.00013 -0.00014 -0.00001 0.00005 -0.00005 0.00004 -0.00002 -0.00003 -0.00013 -0.00025 0.00036 -0.00007 0.00007 0.00000 0.00141 0.00439 -0.00376 -0.00388 -0.00391 -0.00095 0.00171 0.00384 0.00340 0.00390 0.00346 0.00422 0.00377 -0.00019 0.00108 -0.00035 0.00016 0.00143 0.00001 -0.00026 0.00100 -0.00042 -0.00015 -0.00067 0.00029 -0.00023 0.00014 0.00010 -0.00030 -0.00034 -0.00108 0.00164 -0.00194 0.00079 -0.00111 0.00161 -0.00011 -0.00036 0.00042 0.00017 0.00013 0.00026 0.00016 0.00029 -0.00007 -0.00008 0.00018 0.00016 0.00006 0.00007 -0.00007 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">3.85328 2.73629 1.88796 2.61241 1.88297 2.37588 2.26017 2.91370 2.94167 2.08764 2.67383 2.68161 2.87430 2.07627 2.66208 2.06657 2.65910 2.07360 2.68681 2.06814 2.68867 2.06793 2.72145 1.89691 1.92748 1.97755 1.97670 1.83988 1.89251 1.89961 1.87303 2.11119 2.09158 2.08038 1.93523 1.85605 1.81496 1.96807 1.95375 1.92731 2.10372 2.08350 2.09558 2.10856 2.09645 2.07800 2.09644 2.10056 2.08617 2.09081 2.10435 2.08800 2.14869 1.95289 2.18155 2.08635 2.09976 2.09705 3.14077 3.14736 1.45802 -0.70699 -2.74969 -0.04093 3.11181 -0.28641 2.84601 1.92382 -1.22694 -2.32714 0.80529 -1.11278 0.96629 -3.13097 2.95968 -1.24444 0.94149 0.91037 2.98945 -1.10781 -3.13703 0.03449 0.01367 -3.09799 3.13918 -0.02283 -0.01142 3.10975 -1.60423 1.54876 2.55446 -0.57574 0.35424 -2.77595 -0.00408 -3.13878 3.10738 -0.02732 -0.00045 3.13523 -3.12184 0.01385 -0.00789 3.14151 3.12687 -0.00692 0.01012 -3.13926 -3.12562 0.00818</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000272 0.000067 0.009411 0.003402</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.786894e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 6 22 13 23 13 15 7 8 16 9 10 13 17 11 18 12 19 14 20 14 21 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.0393 1.448 0.9989 1.3823 0.9964 1.2574 1.1959 1.5419 1.5564 1.1046 1.415 1.4191 1.5209 1.0987 1.4087 1.0935 1.4072 1.0973 1.4218 1.0944 1.4228 1.0943 1.4402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 13 2 2 2 7 7 8 6 6 9 1 1 1 6 6 13 7 7 11 7 7 12 9 9 14 10 10 14 3 3 4 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">22 23 7 8 16 8 16 16 9 10 10 6 13 17 13 17 17 11 18 18 12 19 19 14 20 20 14 21 21 4 8 8 12 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">108.6484 110.4624 113.3366 113.2471 105.4256 108.4143 108.8274 107.3154 120.9786 119.8204 119.1992 110.8667 106.2913 103.9907 112.7679 111.9386 110.4856 120.5311 119.3844 120.0615 120.811 120.1102 119.0687 120.1175 120.35 119.5312 119.7922 120.5716 119.6353 123.1182 111.9065 124.9734 119.543 120.3035 120.1519</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8722</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">22 22 22 23 23 2 2 8 8 16 16 2 2 2 7 7 7 16 16 16 6 6 10 10 6 6 9 9 1 1 6 6 17 17 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">6 6 6 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">7 8 16 4 8 9 10 9 10 9 10 1 13 17 1 13 17 1 13 17 11 18 11 18 12 19 12 19 3 4 3 4 3 4 14 20 14 20 14 21 14 21 12 15 12 15 11 15 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">83.7542 -40.2849 -157.3219 -2.2905 178.1957 -16.6302 162.8701 110.0034 -70.4963 -133.5768 45.9235 -63.747 55.3027 -179.3715 169.5675 -71.3827 53.9431 52.1755 171.2253 -63.4489 -179.7298 2.0147 0.7668 -177.4887 179.8538 -1.3142 -0.637 178.1951 -91.8535 88.6435 146.4706 -33.0325 20.3606 -159.1425 -0.228 -179.8186 178.0157 -1.5749 -0.0331 179.6206 -178.8771 0.7766 -0.4478 180.0 179.1462 -0.4061 0.5762 -179.8708 -179.0808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.164766"
                                 y3="-0.916096"
                                 z3="0.867119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.030357"
                                 y3="-1.264053"
                                 z3="-1.459794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.443193"
                                 y3="1.971073"
                                 z3="1.352664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.284642"
                                 y3="1.530571"
                                 z3="-0.8438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.158265"
                                 y3="0.631493"
                                 z3="-0.049609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.488158"
                                 y3="-1.232475"
                                 z3="-0.155747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.03058"
                                 y3="-0.802692"
                                 z3="-0.142293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.310195"
                                 y3="-0.308787"
                                 z3="0.78178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.455979"
                                 y3="0.124673"
                                 z3="-1.072375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.833889"
                                 y3="-1.359348"
                                 z3="0.811634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.800883"
                                 y3="0.498298"
                                 z3="-1.055355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.179298"
                                 y3="-0.989838"
                                 z3="0.83924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.343321"
                                 y3="1.117217"
                                 z3="0.292487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.662425"
                                 y3="-0.059108"
                                 z3="-0.096319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.044379"
                                 y3="0.322939"
                                 z3="-0.071036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.596126"
                                 y3="-2.302869"
                                 z3="0.165715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.907351"
                                 y3="-0.355432"
                                 z3="1.826417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.21958"
                                 y3="0.558692"
                                 z3="-1.816024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.463715"
                                 y3="-2.088728"
                                 z3="1.532786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.180441"
                                 y3="1.218008"
                                 z3="-1.782918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8540"
                                 y3="-1.422407"
                                 z3="1.57973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.130467"
                                 y3="-0.349984"
                                 z3="-1.844037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.502239"
                                 y3="2.930654"
                                 z3="1.074735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H8BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.176681 0.000000 3.396368 4.306552 0.000000 3.528213 2.872983 2.245804 0.000000 9.494963 7.566902 7.844935 7.538962 0.000000 2.882808 1.412627 3.667440 2.956726 6.903664 0.000000 4.257143 2.438805 3.968548 3.319190 5.384198 1.519680 0.000000 1.953341 2.452651 2.354009 2.454873 7.573191 1.551741 2.508884 0.000000 5.118215 2.874112 4.206567 3.088657 4.838844 2.541993 1.400642 3.358198 0.000000 5.018576 3.656825 4.703582 4.562601 4.837914 2.518695 1.402551 3.315092 2.427885 0.000000 6.425370 4.236491 5.097039 4.219225 3.507318 3.823959 2.424977 4.574649 1.395941 2.805633 0.000000 6.344554 4.804367 5.513440 5.395539 3.506139 3.807769 2.425282 4.541220 2.804681 1.395502 2.438696 0.000000 2.789664 2.973026 1.364925 1.210559 7.525075 2.540329 3.037080 1.507976 3.268650 4.061718 4.401609 5.019233 0.000000 6.947890 5.033206 5.682299 5.249693 2.590044 4.313660 2.794156 5.055724 2.419683 2.420443 1.404531 1.405326 5.156782 0.000000 8.354963 6.430366 6.843381 6.489379 1.156031 5.747648 4.228169 6.442591 3.730765 3.730475 2.456198 2.455710 6.447150 1.434014 0.000000 3.002169 1.977366 4.515855 4.023486 7.367404 1.122826 2.190053 2.205854 3.411299 2.685594 4.569160 4.053580 3.503050 4.820620 6.226252 0.000000 2.516052 3.411731 2.433967 3.290808 7.376749 2.207691 2.756471 1.120592 3.770786 3.090636 4.773307 4.251787 2.170646 4.966646 6.283598 2.578236 0.000000 4.993871 2.593880 4.120662 2.480776 5.660984 2.752106 2.165748 3.445544 1.094425 3.419541 2.159754 3.899101 3.044346 3.412479 4.613232 3.743087 4.117228 0.000000 4.820894 3.981962 4.996453 5.128445 5.651759 2.719213 2.168895 3.380352 3.418489 1.090451 3.896049 2.152159 4.438004 3.407003 4.605381 2.481468 2.951692 4.323223 0.000000 7.199913 4.898556 5.637107 4.573467 3.495110 4.702252 3.415186 5.392086 2.161949 3.897136 1.091510 3.427871 4.978141 2.169781 2.684391 5.518714 5.675655 2.489155 4.987539 0.000000 7.072994 5.755061 6.295039 6.403063 3.490399 4.679988 3.416169 5.342825 3.895847 2.162128 3.426636 1.091176 5.926114 2.168969 2.681094 4.751660 4.885668 4.990270 2.481864 4.328149 0.000000 3.436455 0.996588 3.962827 2.135587 7.570263 2.010392 2.740511 2.632283 2.740523 4.105948 4.098428 5.116978 2.600523 5.109887 6.459495 2.852785 3.677233 2.116120 4.599559 4.587621 6.141432 0.000000 4.195782 4.923624 1.000763 2.385028 8.076733 4.458036 4.639841 3.258325 4.608109 5.440872 5.382425 6.110851 1.981343 6.081431 7.139410 5.388610 3.423051 4.381007 5.848153 5.746897 6.920510 4.406816 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1502110 0.2071585 0.1985135</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.99532 -9.99433 -9.96509 -9.95147 -9.94660 -9.94221 -9.94153 -9.93786 -9.93533 -1.07664 -0.99026 -0.96647 -0.86317 -0.82500 -0.80355 -0.74711 -0.71660 -0.70190 -0.65646 -0.59883 -0.59000 -0.57110 -0.52753 -0.50239 -0.48763 -0.46042 -0.45935 -0.44831 -0.44071 -0.42516 -0.41132 -0.39989 -0.38813 -0.37945 -0.37030 -0.35625 -0.34220 -0.32870 -0.31731 -0.31177 -0.30657 -0.30601 -0.28133 -0.26634 -0.26422 -0.26254 -0.25000 -0.24153</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.11060 -0.08854 -0.06974 -0.02888 -0.00957 0.00328 0.01943 0.03128 0.03916 0.05397 0.06361 0.06664 0.09112 0.09294 0.10089 0.10780 0.12436 0.13055 0.13658 0.14729 0.17117 0.17450 0.18073 0.19295 0.20485 0.20580 0.23424 0.24035 0.25728 0.26516 0.27505 0.27782 0.29353 0.30084 0.32391 0.33161 0.33758 0.34391 0.34755 0.35336 0.35928 0.36801 0.37279 0.38669 0.39288 0.39840 0.41052 0.41363 0.42448 0.43016 0.43733 0.44780 0.45842 0.46138 0.47877 0.49652 0.49861 0.51668 0.53036 0.55958 0.59400 0.60518 0.61240 0.62268 0.62283 0.64733 0.65223 0.68180 0.69900 0.71565 0.74007 0.75394 0.78637 0.79145 0.81858 0.84748 0.87651 0.88596 0.91464 0.93514 0.94608 0.96394 0.97971 1.00600 1.02150 1.03218 1.04542 1.07983 1.10114 1.15957 1.18675 1.21658 1.30780 1.36091 1.37768 1.45120 1.56555 1.67413 1.69791 7.18993 22.26110 22.35894 22.49226 22.54037 22.55004 22.58754 22.62648 22.65787 22.71453 22.77122 31.49060 41.42580 41.50485 41.52195</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="167">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="167">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="167">-18.84274 -18.80870 -18.77403 -14.01947 -10.07968 -9.99532 -9.99433 -9.96509 -9.95147 -9.94660 -9.94221 -9.94153 -9.93786 -9.93533 -1.07664 -0.99026 -0.96647 -0.86317 -0.82500 -0.80355 -0.74711 -0.71660 -0.70190 -0.65646 -0.59883 -0.59000 -0.57110 -0.52753 -0.50239 -0.48763 -0.46042 -0.45935 -0.44831 -0.44071 -0.42516 -0.41132 -0.39989 -0.38813 -0.37945 -0.37030 -0.35625 -0.34220 -0.32870 -0.31731 -0.31177 -0.30657 -0.30601 -0.28133 -0.26634 -0.26422 -0.26254 -0.25000 -0.24153 -0.11060 -0.08854 -0.06974 -0.02888 -0.00957 0.00328 0.01943 0.03128 0.03916 0.05397 0.06361 0.06664 0.09112 0.09294 0.10089 0.10780 0.12436 0.13055 0.13658 0.14729 0.17117 0.17450 0.18073 0.19295 0.20485 0.20580 0.23424 0.24035 0.25728 0.26516 0.27505 0.27782 0.29353 0.30084 0.32391 0.33161 0.33758 0.34391 0.34755 0.35336 0.35928 0.36801 0.37279 0.38669 0.39288 0.39840 0.41052 0.41363 0.42448 0.43016 0.43733 0.44780 0.45842 0.46138 0.47877 0.49652 0.49861 0.51668 0.53036 0.55958 0.59400 0.60518 0.61240 0.62268 0.62283 0.64733 0.65223 0.68180 0.69900 0.71565 0.74007 0.75394 0.78637 0.79145 0.81858 0.84748 0.87651 0.88596 0.91464 0.93514 0.94608 0.96394 0.97971 1.00600 1.02150 1.03218 1.04542 1.07983 1.10114 1.15957 1.18675 1.21658 1.30780 1.36091 1.37768 1.45120 1.56555 1.67413 1.69791 7.18993 22.26110 22.35894 22.49226 22.54037 22.55004 22.58754 22.62648 22.65787 22.71453 22.77122 31.49060 41.42580 41.50485 41.52195</array>
                     <matrix cols="167"
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5667.9478 -615.3940 -526.1737 296.0860 -197.5129 194.0698 49.6715 -206.4271 -1.8967 -869.3439 -875.0298 -216.7863 -8.9182 -19.9606 40.0493</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="4.181566"
                                 y3="-1.095542"
                                 z3="0.996431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.082008"
                                 y3="-1.054537"
                                 z3="-1.629547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.392293"
                                 y3="1.891141"
                                 z3="1.5641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.53352"
                                 y3="1.554303"
                                 z3="-0.728845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.261377"
                                 y3="0.628381"
                                 z3="0.054724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.509764"
                                 y3="-1.184855"
                                 z3="-0.305863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.022468"
                                 y3="-0.783225"
                                 z3="-0.241142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.283616"
                                 y3="-0.38167"
                                 z3="0.779756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.571983"
                                 y3="-0.021795"
                                 z3="-1.275095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.77055"
                                 y3="-1.188657"
                                 z3="0.86365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.930304"
                                 y3="0.344765"
                                 z3="-1.203587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.129107"
                                 y3="-0.831244"
                                 z3="0.945449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.41936"
                                 y3="1.093506"
                                 z3="0.435449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.718987"
                                 y3="-0.053311"
                                 z3="-0.08956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.108031"
                                 y3="0.319218"
                                 z3="-0.012357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.60132"
                                 y3="-2.255626"
                                 z3="-0.050293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.838217"
                                 y3="-0.504455"
                                 z3="1.776608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.02545"
                                 y3="0.257043"
                                 z3="-2.147537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.332454"
                                 y3="-1.804501"
                                 z3="1.659205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.387816"
                                 y3="0.931215"
                                 z3="-2.006399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.738569"
                                 y3="-1.15123"
                                 z3="1.796149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.365492"
                                 y3="-0.106033"
                                 z3="-1.763015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.511806"
                                 y3="2.848908"
                                 z3="1.316718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H8BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.362378 0.000000 3.527608 4.355763 0.000000 3.565713 2.796636 2.321852 0.000000 9.645096 7.719733 7.902622 7.888709 0.000000 2.973629 1.447959 3.706395 2.954653 7.018988 0.000000 4.350543 2.498596 4.003398 3.465151 5.477151 1.541929 0.000000 2.039308 2.509609 2.406797 2.467046 7.646750 1.556445 2.513219 0.000000 5.376708 2.869819 4.528496 3.525142 4.917475 2.574061 1.414993 3.536434 0.000000 4.954771 3.790925 4.469828 4.580038 4.911569 2.562735 1.419091 3.160095 2.444428 0.000000 6.653534 4.270613 5.360616 4.649096 3.572090 3.870364 2.451934 4.713648 1.408728 2.823098 0.000000 6.316411 4.941048 5.313865 5.498562 3.568614 3.864221 2.457556 4.438659 2.830310 1.407165 2.457819 0.000000 2.865659 2.998684 1.382319 1.257357 7.704220 2.562779 3.118491 1.520894 3.621877 3.945523 4.708145 4.965210 0.000000 7.062808 5.140386 5.713201 5.530094 2.636146 4.382866 2.841008 5.088179 2.452777 2.448270 1.421810 1.422807 5.290882 0.000000 8.469747 6.543630 6.870980 6.793305 1.195947 5.823058 4.281208 6.478567 3.770203 3.765614 2.482373 2.481349 6.588390 1.440202 0.000000 3.016471 2.041499 4.519687 3.980576 7.444805 1.104649 2.167294 2.160144 3.348639 2.756716 4.534808 4.115392 3.481640 4.849411 6.263222 0.000000 2.539556 3.458889 2.468003 3.316508 7.392728 2.215290 2.728731 1.098713 3.918535 2.847330 4.878984 4.066605 2.165621 4.945121 6.263920 2.541709 0.000000 5.383988 2.493589 4.695579 3.160061 5.739197 2.770202 2.171752 3.751841 1.093541 3.433790 2.173410 3.923397 3.619709 3.444347 4.652797 3.632534 4.389182 0.000000 4.617171 4.148248 4.592500 5.019776 5.726041 2.763914 2.186389 3.105109 3.441734 1.097315 3.920210 2.164403 4.179534 3.438078 4.643197 2.620187 2.532926 4.343886 0.000000 7.502100 4.905564 6.043125 5.122493 3.549266 4.749811 3.444547 5.595409 2.177219 3.917472 1.094417 3.447694 5.394247 2.180192 2.703679 5.467679 5.850781 2.509637 5.014509 0.000000 6.966414 5.914618 5.969557 6.441306 3.544592 4.740034 3.450987 5.181469 3.924571 2.178085 3.448146 1.094316 5.787450 2.182133 2.703394 4.843932 4.622301 5.017539 2.496979 4.349595 0.000000 3.448448 0.998919 3.880607 1.963277 7.874813 2.004850 2.874796 2.558978 2.978913 4.231573 4.355462 5.297465 2.505003 5.353052 6.719535 2.852741 3.600790 2.399058 4.677104 4.871248 6.309638 0.000000 4.295272 4.909388 0.996393 2.420909 8.182038 4.461849 4.670773 3.282838 4.946533 5.223128 5.688147 5.934596 1.966371 6.145055 7.210272 5.362272 3.451125 4.990070 5.464552 6.223098 6.617960 4.270578 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0792766 0.1977613 0.1938919</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5156 LenP2D= 17706.</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= 167 RedAO= T EigKep= 8.07D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">-678.555619876730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.518443185330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037176691400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.716766426878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198323241548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.676792793288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039973633591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.787766692159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110973898872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.798737661424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010970969265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799549348866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000811687442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799767878691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218529825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799794003875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026125184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799794906576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000902701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799794980767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799794998489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799794999808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799795000075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.799795000082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-678.799795000</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.675068226283e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.384519080361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.135989063027e+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=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   939524096 MDV=   841020424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020424 LenY=   840992094</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=  14028 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">1.02579709e+00 4.12067368e-01 7.50574501e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023624198 -0.007829047 0.003930971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011456906 -0.000175433 -0.031253413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001799199 0.015427061 0.023192677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449068 0.013211148 -0.069135960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085824200 0.023848050 0.001676275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000952251 -0.009435026 0.007527021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006598969 -0.007373932 0.005672988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022938937 -0.008162393 0.014232310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004035779 0.005598589 -0.008560213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000861976 -0.002720884 0.004936280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387022 0.006397576 -0.007703459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003609070 -0.005684414 0.008507791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001040739 -0.009409777 0.050397762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012813682 0.003367596 0.000682955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079085313 -0.022184012 -0.001628583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003726355 0.012846045 0.005304907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005561783 0.002623033 -0.011257687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367929 -0.000170280 -0.000592674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919348 -0.002935842 0.002049506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001375019 0.001079667 -0.000758783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002063236 -0.000455742 0.000910623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000902905 -0.001727916 0.003394842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000334942 -0.006134066 -0.001526137</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085824200</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019736795</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">-678.814626009784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815116266300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000490256516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815120031924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003765624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815118022140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002009784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815124725460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006703320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815125571528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000846068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815125575771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815125576755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815125576886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815125576904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815125576913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-678.815125577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.667378086207e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.354025955350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.121181035126e+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=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   939524096 MDV=   841020424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020424 LenY=   840992094</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=  14028 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="167">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="167">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="167">-18.855506 -18.814897 -18.775158 -14.026957 -10.088212 -10.005642 -9.999345 -9.969783 -9.959214 -9.953199 -9.947166 -9.945308 -9.943427 -9.937766 -1.064930 -0.985746 -0.953572 -0.849037 -0.818221 -0.794189 -0.743996 -0.713006 -0.705215 -0.657015 -0.599927 -0.585634 -0.570426 -0.524351 -0.503000 -0.483239 -0.462394 -0.452762 -0.448525 -0.440754 -0.425533 -0.409449 -0.405077 -0.384151 -0.376192 -0.372147 -0.352377 -0.341274 -0.322862 -0.320781 -0.311738 -0.310779 -0.305235 -0.282110 -0.267060 -0.265684 -0.262765 -0.251441 -0.242418 -0.129813 -0.096178 -0.072945 -0.046865 -0.024474 -0.000349 0.009874 0.028170 0.037087 0.050950 0.061281 0.066102 0.082072 0.086032 0.093097 0.108818 0.116950 0.129733 0.133504 0.149157 0.163337 0.169563 0.172251 0.177242 0.195389 0.202605 0.222866 0.237863 0.243326 0.261545 0.264745 0.274635 0.287738 0.308263 0.318908 0.322137 0.334720 0.340753 0.345106 0.351173 0.356880 0.364425 0.373327 0.378564 0.385934 0.393600 0.397477 0.403948 0.416229 0.420039 0.433864 0.440703 0.442067 0.449819 0.459407 0.480603 0.486341 0.520267 0.524822 0.538561 0.574546 0.587332 0.597968 0.611915 0.615121 0.632767 0.640120 0.673467 0.682643 0.726367 0.730439 0.741752 0.771737 0.782073 0.816153 0.839744 0.853076 0.876754 0.909927 0.927885 0.942336 0.950819 0.967996 1.006188 1.023025 1.023903 1.044847 1.063608 1.082607 1.157814 1.179168 1.218671 1.283413 1.340980 1.361536 1.446696 1.551984 1.652461 1.703284 6.838166 22.254743 22.341250 22.482344 22.534178 22.542748 22.574795 22.612999 22.641250 22.697047 22.748824 31.472110 41.412306 41.488158 41.521227</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="167">29.115642 29.116980 29.117485 22.048120 15.957874 15.957402 15.959103 15.955494 15.947694 15.954655 15.954679 15.954677 15.954461 15.954285 2.511237 2.798400 2.527271 2.155371 1.589153 1.142881 1.452736 1.611754 1.320687 1.718853 1.708956 1.483696 1.744660 1.211524 1.569669 1.449342 1.927115 1.468148 1.750205 1.552263 1.318696 1.214875 1.541749 1.568042 1.806702 1.310423 1.484955 1.375007 1.406899 2.345386 2.010964 1.990224 1.505749 1.735286 1.241274 1.077326 1.153757 1.577969 2.061151 1.793495 1.624840 1.407765 1.886670 1.873565 1.364705 1.693836 0.642391 1.120162 0.655018 1.304368 1.180338 1.660592 1.693587 1.349279 1.582751 1.654937 1.431205 1.345053 1.488112 1.658342 2.007787 1.106780 1.923315 1.507727 1.409327 2.004660 1.417981 1.217776 1.421729 1.454902 1.116425 1.882484 1.427805 2.118303 2.087578 1.902754 1.677303 1.710119 1.574171 1.540858 1.795716 1.542314 1.623676 1.717842 1.832215 1.925905 2.107839 1.850242 1.520165 1.819112 1.513534 2.434243 1.700831 1.530404 1.821045 2.031067 1.776630 1.981096 1.948273 2.788346 3.057908 2.282487 2.413761 2.090788 2.369402 2.558781 2.194677 2.005596 2.485205 2.347038 2.493892 2.608386 2.581602 2.852844 3.509458 2.967524 3.022999 2.969992 2.988022 3.088636 2.796271 2.898874 3.054460 3.017108 3.092140 3.050314 3.061032 2.805929 2.620489 2.653824 2.897293 3.025504 3.765796 2.790924 2.948590 4.823867 5.196517 4.985827 3.274824 57.401239 57.402106 57.413383 57.402244 57.406140 57.392251 57.388523 57.392657 57.398437 57.381345 80.059576 105.853741 105.842658 105.846175</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.667378086207D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1661.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T03:21:27.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.111198 -0.397853 -0.383627 -0.221221 0.011576 -0.257927 0.511015 -0.639087 -0.353411 -0.422075 -0.406123 -0.375983 0.275209 0.409136 -0.267315 0.277130 0.341974 0.249945 0.248320 0.264093 0.262670 0.371065 0.391290</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-10.00564 -9.99934 -9.96978 -9.95921 -9.95320 -9.94717 -9.94531 -9.94343 -9.93777 -1.06493 -0.98575 -0.95357 -0.84904 -0.81822 -0.79419 -0.74400 -0.71301 -0.70521 -0.65701 -0.59993 -0.58563 -0.57043 -0.52435 -0.50300 -0.48324 -0.46239 -0.45276 -0.44852 -0.44075 -0.42553 -0.40945 -0.40508 -0.38415 -0.37619 -0.37215 -0.35238 -0.34127 -0.32286 -0.32078 -0.31174 -0.31078 -0.30524 -0.28211 -0.26706 -0.26568 -0.26276 -0.25144 -0.24242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.12981 -0.09618 -0.07294 -0.04686 -0.02447 -0.00035 0.00987 0.02817 0.03709 0.05095 0.06128 0.06610 0.08207 0.08603 0.09310 0.10882 0.11695 0.12973 0.13350 0.14916 0.16334 0.16956 0.17225 0.17724 0.19539 0.20260 0.22287 0.23786 0.24333 0.26155 0.26474 0.27464 0.28774 0.30826 0.31891 0.32214 0.33472 0.34075 0.34511 0.35117 0.35688 0.36443 0.37333 0.37856 0.38593 0.39360 0.39748 0.40395 0.41623 0.42004 0.43386 0.44070 0.44207 0.44982 0.45941 0.48060 0.48634 0.52027 0.52482 0.53856 0.57455 0.58733 0.59797 0.61191 0.61512 0.63277 0.64012 0.67347 0.68264 0.72637 0.73044 0.74175 0.77174 0.78207 0.81615 0.83974 0.85308 0.87675 0.90993 0.92789 0.94234 0.95082 0.96800 1.00619 1.02303 1.02390 1.04485 1.06361 1.08261 1.15781 1.17917 1.21867 1.28341 1.34098 1.36154 1.44670 1.55198 1.65246 1.70328 6.83817 22.25474 22.34125 22.48234 22.53418 22.54275 22.57480 22.61300 22.64125 22.69705 22.74882 31.47211 41.41231 41.48816 41.52123</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="167">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="167">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="167">-18.85551 -18.81490 -18.77516 -14.02696 -10.08821 -10.00564 -9.99934 -9.96978 -9.95921 -9.95320 -9.94717 -9.94531 -9.94343 -9.93777 -1.06493 -0.98575 -0.95357 -0.84904 -0.81822 -0.79419 -0.74400 -0.71301 -0.70521 -0.65701 -0.59993 -0.58563 -0.57043 -0.52435 -0.50300 -0.48324 -0.46239 -0.45276 -0.44852 -0.44075 -0.42553 -0.40945 -0.40508 -0.38415 -0.37619 -0.37215 -0.35238 -0.34127 -0.32286 -0.32078 -0.31174 -0.31078 -0.30524 -0.28211 -0.26706 -0.26568 -0.26276 -0.25144 -0.24242 -0.12981 -0.09618 -0.07294 -0.04686 -0.02447 -0.00035 0.00987 0.02817 0.03709 0.05095 0.06128 0.06610 0.08207 0.08603 0.09310 0.10882 0.11695 0.12973 0.13350 0.14916 0.16334 0.16956 0.17225 0.17724 0.19539 0.20260 0.22287 0.23786 0.24333 0.26155 0.26474 0.27464 0.28774 0.30826 0.31891 0.32214 0.33472 0.34075 0.34511 0.35117 0.35688 0.36443 0.37333 0.37856 0.38593 0.39360 0.39748 0.40395 0.41623 0.42004 0.43386 0.44070 0.44207 0.44982 0.45941 0.48060 0.48634 0.52027 0.52482 0.53856 0.57455 0.58733 0.59797 0.61191 0.61512 0.63277 0.64012 0.67347 0.68264 0.72637 0.73044 0.74175 0.77174 0.78207 0.81615 0.83974 0.85308 0.87675 0.90993 0.92789 0.94234 0.95082 0.96800 1.00619 1.02303 1.02390 1.04485 1.06361 1.08261 1.15781 1.17917 1.21867 1.28341 1.34098 1.36154 1.44670 1.55198 1.65246 1.70328 6.83817 22.25474 22.34125 22.48234 22.53418 22.54275 22.57480 22.61300 22.64125 22.69705 22.74882 31.47211 41.41231 41.48816 41.52123</array>
                        <matrix cols="167"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="167">0.00005 0.00010 0.00008 0.00000 -0.00049 0.00012 -0.00005 -0.00006 -0.00011 -0.00035 -0.00008 -0.00008 -0.00014 -0.00017 0.00732 0.00584 0.01543 0.00190 0.05544 0.36285 0.26123 0.04660 0.37963 0.05149 -0.09768 -0.02469 -0.05687 -0.00454 -0.02667 0.10415 0.00371 -0.03050 -0.03034 -0.05696 0.00989 0.00500 0.00688 -0.06351 -0.03859 -0.00414 0.04881 -0.01019 0.00778 -0.00476 0.00326 -0.00139 0.00018 -0.00196 -0.00278 -0.00231 0.00005 0.00099 -0.00353 -0.11605 -0.01383 -0.01324 -0.12044 -0.00619 -0.01770 -0.03060 0.02685 -0.01211 0.00374 -0.01491 0.00193 -0.02444 -0.03964 -0.03899 0.00976 0.04445 -0.01357 0.02378 0.00825 -0.00475 0.01303 -0.05082 0.03795 0.01478 -0.00550 0.02262 -0.00142 -0.04343 -0.02705 -0.02094 -0.00851 -0.04851 -0.05208 -0.03031 0.02124 -0.03606 -0.05668 -0.02220 -0.04391 0.03863 -0.01467 -0.01389 0.05449 -0.02353 0.06501 0.03516 -0.08494 -0.04565 0.03078 0.05202 -0.00408 -0.01433 0.01836 0.01908 0.05638 -0.01821 -0.05360 0.05738 -0.05357 0.00157 0.02049 0.03660 0.01925 -0.00037 0.01880 -0.02379 0.01804 -0.03371 0.03244 -0.00949 0.01953 -0.00552 -0.00762 0.01622 0.01339 -0.02793 -0.04811 -0.01581 0.00591 -0.05043 0.04584 0.00693 0.03891 -0.00271 0.00070 -0.02045 -0.00145 0.01057 -0.01323 0.02323 0.01055 0.07310 -0.04187 -0.01573 -0.00369 0.02877 0.00635 0.04282 -2.25148 0.05600 0.02916 -0.00169 0.02201 0.01861 -0.02123 -0.02391 -0.00607 0.00621 -0.00904 -0.00068 -0.01269 -0.00470 -0.01561 -0.00027 -0.00005 -0.00041 -0.00001 0.00111 0.00137 -0.00044 0.00023 0.00041 0.00140 0.00034 0.00038 0.00050 0.00062 0.00060 -0.00075 0.00576 -0.00110 0.02462 0.20684 0.16849 0.03182 0.26734 0.04293 -0.08715 -0.02650 -0.05522 -0.00687 -0.02294 0.11080 0.00039 -0.02555 -0.03142 -0.06734 0.01237 0.00320 0.02269 -0.09177 -0.06231 0.00013 0.08718 -0.01117 0.00103 -0.01185 0.01521 -0.00990 -0.00069 -0.00934 -0.00959 -0.00414 -0.00264 0.01172 -0.01064 -0.29921 -0.03196 -0.04483 -0.33393 -0.02932 -0.03244 -0.08593 0.13679 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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">3   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   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">10  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="167">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="167">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="167">1.21721 0.76968 0.96070 1.29896 1.37565 0.21322 0.49514 0.52498 0.01996 0.02133 0.02996 1.13232 0.85946 0.94434 0.91614 1.27553 1.12337 1.04845 0.46450 0.32417 0.33034 1.13236 0.85935 0.95697 0.88746 1.25510 1.02805 1.16369 0.49521 0.22513 0.37693 1.13254 0.85916 0.97468 0.86646 1.02818 1.27217 1.07448 0.37733 0.41969 0.24218 1.16046 0.82961 0.95432 0.76708 1.04828 0.83701 0.81361 0.16166 0.22184 0.22058 1.17443 0.81398 0.73657 0.61345 0.85488 0.95123 0.74873 0.03876 0.25011 0.02562 1.17443 0.81392 0.75712 0.41559 0.88470 0.80226 0.88729 -0.12001 0.08285 -0.14248 1.17451 0.81395 0.72690 0.80083 0.74938 0.84321 0.95954 0.17662 0.11444 0.25897 1.17438 0.81401 0.75282 0.55958 0.91483 0.79458 0.90500 0.09507 0.18624 0.17346 1.17437 0.81405 0.75033 0.55532 0.91069 0.81893 0.89031 0.07600 0.22522 0.16085 1.17441 0.81400 0.75522 0.57111 0.91145 0.80412 0.88592 0.09544 0.21927 0.13666 1.17441 0.81401 0.75464 0.56957 0.91820 0.79549 0.88955 0.11811 0.17721 0.15668 1.17468 0.81400 0.81149 0.20529 0.71826 0.88966 0.81543 0.16531 0.07773 0.03405 1.17432 0.81409 0.75609 0.39778 0.86480 0.84965 0.91005 -0.07810 0.07942 -0.16554 1.17459 0.81366 0.78740 0.33056 0.94294 0.80005 0.78737 0.14098 0.21971 0.25491 0.51161 0.21211 0.50703 0.15283 0.51074 0.22544 0.51439 0.24569 0.51257 0.22671 0.51283 0.22697 0.46920 0.15629 0.46790 0.13677</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.073215 -0.418629 -0.380273 -0.246873 -0.014456 -0.207745 0.444333 -0.618349 -0.369986 -0.376062 -0.367593 -0.367853 0.294097 0.397454 -0.252182 0.276281 0.340140 0.263813 0.239915 0.260720 0.260197 0.374503 0.395332</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">1.04344775e+00 4.00561352e-01 8.62167892e-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">2.6522 1.0181 2.1914</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5879</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.2578 -89.9403 -94.8894</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6008 4.6986 -4.3655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.8953 14.4222 9.4731 10.6008 4.6986 -4.3655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.9145 73.1526 -37.2483 -23.6879 4.6162 -3.3761 -61.8674 20.8184 12.8553 9.7584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5889.5315 -595.7745 -635.9666 322.0700 -173.0787 216.9696 63.0906 -224.7573 -17.0885 -895.0582 -911.9248 -223.3576 -5.1374 -18.8537 61.6144</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">-678.8151256</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.103E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.54E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.7655822,10.7225477,7.0430346,7.881465,3.4932768,-3.2456183</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H8Br1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0434477 0.4005614 0.8621679</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="4.18156586"
                        y3="-1.09554155"
                        z3="0.9964313">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000041495 -0.000036724 0.000045053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000048289 -0.000230243 0.000048641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000114993 -0.000015632 0.000090352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000156827 0.000120661 0.000034238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000177825 0.000119357 -0.000015623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000153888 0.000039086 0.000079035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028176 0.000022889 -0.000019263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000066743 -0.000046382 -0.000076337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027124 -0.000092634 0.000076859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000041562 0.000069549 -0.000059161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000072173 -0.000029963 -0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000058053 -0.000011550 -0.000024817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000325448 -0.000122308 0.000055028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000106439 0.000093685 -0.000023062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000272831 -0.000192314 0.000041367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018143 -0.000093336 -0.000028683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006617 0.000069741 0.000047729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023001 0.000019767 -0.000024473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016732 -0.000002347 -0.000016929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007381 0.000008293 0.000018293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001534 0.000015490 -0.000012297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000029475 0.000254811 -0.000157754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003593 0.000040105 -0.000077727</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08200801"
                        y3="-1.05453719"
                        z3="-1.62954718"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39229282"
                        y3="1.89114051"
                        z3="1.5640995"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.53352024"
                        y3="1.55430284"
                        z3="-0.72884477"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.26137658"
                        y3="0.62838132"
                        z3="0.05472448"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.509764"
                        y3="-1.18485481"
                        z3="-0.30586287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.02246793"
                        y3="-0.78322493"
                        z3="-0.24114246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28361574"
                        y3="-0.38166955"
                        z3="0.77975603"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57198311"
                        y3="-0.02179506"
                        z3="-1.27509507"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77055037"
                        y3="-1.18865712"
                        z3="0.86364992"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93030414"
                        y3="0.34476516"
                        z3="-1.2035867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12910724"
                        y3="-0.83124365"
                        z3="0.94544853"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.41935971"
                        y3="1.09350636"
                        z3="0.43544897"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.71898726"
                        y3="-0.05331137"
                        z3="-0.08955953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1080309"
                        y3="0.31921784"
                        z3="-0.01235694"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.60131991"
                        y3="-2.25562568"
                        z3="-0.05029285"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.83821672"
                        y3="-0.50445497"
                        z3="1.7766077"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02544985"
                        y3="0.25704317"
                        z3="-2.14753695"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.33245402"
                        y3="-1.80450069"
                        z3="1.65920519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.38781603"
                        y3="0.9312151"
                        z3="-2.00639862"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.73856907"
                        y3="-1.15122985"
                        z3="1.79614936"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.36549246"
                        y3="-0.10603251"
                        z3="-1.76301542"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51180645"
                        y3="2.84890762"
                        z3="1.31671839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259412</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8BrNO3)]</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="4.18157"
                        y3="-1.09554"
                        z3="0.99643"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08201"
                        y3="-1.05454"
                        z3="-1.62955"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39229"
                        y3="1.89114"
                        z3="1.5641"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.53352"
                        y3="1.5543"
                        z3="-0.72885"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.26138"
                        y3="0.62838"
                        z3="0.05472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.50976"
                        y3="-1.18485"
                        z3="-0.30586"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.02247"
                        y3="-0.78323"
                        z3="-0.24114"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28362"
                        y3="-0.38167"
                        z3="0.77976"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57198"
                        y3="-0.0218"
                        z3="-1.2751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77055"
                        y3="-1.18866"
                        z3="0.86365"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9303"
                        y3="0.34477"
                        z3="-1.20359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12911"
                        y3="-0.83124"
                        z3="0.94545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.41936"
                        y3="1.09351"
                        z3="0.43545"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.71899"
                        y3="-0.05331"
                        z3="-0.08956"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10803"
                        y3="0.31922"
                        z3="-0.01236"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.60132"
                        y3="-2.25563"
                        z3="-0.05029"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.83822"
                        y3="-0.50446"
                        z3="1.77661"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02545"
                        y3="0.25704"
                        z3="-2.14754"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.33245"
                        y3="-1.8045"
                        z3="1.65921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.38782"
                        y3="0.93122"
                        z3="-2.0064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.73857"
                        y3="-1.15123"
                        z3="1.79615"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.36549"
                        y3="-0.10603"
                        z3="-1.76302"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51181"
                        y3="2.84891"
                        z3="1.31672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="C10H8BrNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</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/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/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-2280.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=000259412-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259412</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000262 0.000096 0.066389 0.015300</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">-5.628320e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">887.2919374210</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">387</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="4.181566"
                                 y3="-1.095542"
                                 z3="0.996431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.082008"
                                 y3="-1.054537"
                                 z3="-1.629547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.392293"
                                 y3="1.891141"
                                 z3="1.5641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.53352"
                                 y3="1.554303"
                                 z3="-0.728845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.261377"
                                 y3="0.628381"
                                 z3="0.054724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.509764"
                                 y3="-1.184855"
                                 z3="-0.305863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.022468"
                                 y3="-0.783225"
                                 z3="-0.241142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.283616"
                                 y3="-0.38167"
                                 z3="0.779756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.571983"
                                 y3="-0.021795"
                                 z3="-1.275095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.77055"
                                 y3="-1.188657"
                                 z3="0.86365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.930304"
                                 y3="0.344765"
                                 z3="-1.203587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.129107"
                                 y3="-0.831244"
                                 z3="0.945449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.41936"
                                 y3="1.093506"
                                 z3="0.435449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.718987"
                                 y3="-0.053311"
                                 z3="-0.08956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.108031"
                                 y3="0.319218"
                                 z3="-0.012357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.60132"
                                 y3="-2.255626"
                                 z3="-0.050293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.838217"
                                 y3="-0.504455"
                                 z3="1.776608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.02545"
                                 y3="0.257043"
                                 z3="-2.147537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.332454"
                                 y3="-1.804501"
                                 z3="1.659205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.387816"
                                 y3="0.931215"
                                 z3="-2.006399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.738569"
                                 y3="-1.15123"
                                 z3="1.796149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.365492"
                                 y3="-0.106033"
                                 z3="-1.763015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.511806"
                                 y3="2.848908"
                                 z3="1.316718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H8BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.362378 0.000000 3.527608 4.355764 0.000000 3.565713 2.796636 2.321853 0.000000 9.645097 7.719733 7.902623 7.888709 0.000000 2.973629 1.447959 3.706396 2.954653 7.018988 0.000000 4.350543 2.498596 4.003399 3.465151 5.477151 1.541929 0.000000 2.039308 2.509609 2.406798 2.467047 7.646751 1.556445 2.513219 0.000000 5.376708 2.869819 4.528497 3.525142 4.917475 2.574061 1.414993 3.536434 0.000000 4.954771 3.790924 4.469828 4.580038 4.911570 2.562734 1.419091 3.160094 2.444428 0.000000 6.653534 4.270613 5.360617 4.649095 3.572091 3.870363 2.451934 4.713648 1.408728 2.823098 0.000000 6.316411 4.941048 5.313866 5.498562 3.568615 3.864221 2.457555 4.438659 2.830311 1.407165 2.457819 0.000000 2.865659 2.998684 1.382320 1.257357 7.704221 2.562779 3.118491 1.520894 3.621877 3.945523 4.708145 4.965210 0.000000 7.062808 5.140386 5.713201 5.530094 2.636147 4.382866 2.841008 5.088179 2.452777 2.448270 1.421809 1.422808 5.290882 0.000000 8.469747 6.543630 6.870980 6.793305 1.195947 5.823058 4.281208 6.478568 3.770203 3.765615 2.482373 2.481350 6.588390 1.440202 0.000000 3.016471 2.041499 4.519688 3.980576 7.444806 1.104649 2.167294 2.160144 3.348640 2.756716 4.534809 4.115392 3.481640 4.849411 6.263222 0.000000 2.539556 3.458889 2.468003 3.316508 7.392729 2.215290 2.728731 1.098713 3.918535 2.847330 4.878984 4.066605 2.165621 4.945121 6.263920 2.541710 0.000000 5.383987 2.493589 4.695580 3.160061 5.739197 2.770202 2.171752 3.751841 1.093541 3.433790 2.173410 3.923397 3.619709 3.444347 4.652797 3.632534 4.389182 0.000000 4.617171 4.148248 4.592501 5.019776 5.726042 2.763914 2.186388 3.105109 3.441734 1.097315 3.920210 2.164403 4.179534 3.438079 4.643198 2.620187 2.532926 4.343886 0.000000 7.502100 4.905564 6.043125 5.122493 3.549266 4.749811 3.444547 5.595409 2.177219 3.917472 1.094417 3.447695 5.394247 2.180192 2.703680 5.467679 5.850782 2.509638 5.014510 0.000000 6.966414 5.914618 5.969557 6.441306 3.544593 4.740034 3.450986 5.181469 3.924571 2.178085 3.448146 1.094315 5.787450 2.182134 2.703394 4.843932 4.622301 5.017539 2.496979 4.349595 0.000000 3.448448 0.998918 3.880608 1.963277 7.874812 2.004849 2.874795 2.558977 2.978913 4.231572 4.355461 5.297464 2.505003 5.353051 6.719534 2.852740 3.600790 2.399058 4.677103 4.871248 6.309637 0.000000 4.295273 4.909388 0.996393 2.420909 8.182038 4.461850 4.670773 3.282839 4.946533 5.223128 5.688147 5.934596 1.966372 6.145054 7.210271 5.362273 3.451125 4.990069 5.464552 6.223098 6.617960 4.270578 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8BrNO3</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="-3.329393"
                                 y3="-0.603919"
                                 z3="-0.280096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.931414"
                                 y3="-0.357669"
                                 z3="2.06397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.351622"
                                 y3="2.021662"
                                 z3="-1.560238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.243706"
                                 y3="2.095474"
                                 z3="0.757931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.277334"
                                 y3="0.173597"
                                 z3="-0.646379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.539103"
                                 y3="-0.773834"
                                 z3="0.733751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.960216"
                                 y3="-0.560002"
                                 z3="0.444162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.36091"
                                 y3="-0.08332"
                                 z3="-0.393346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.744458"
                                 y3="0.292952"
                                 z3="1.256344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.571644"
                                 y3="-1.233528"
                                 z3="-0.645028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.112229"
                                 y3="0.485909"
                                 z3="0.979784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.937543"
                                 y3="-1.051294"
                                 z3="-0.930024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.315514"
                                 y3="1.434571"
                                 z3="-0.309307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.718937"
                                 y3="-0.181486"
                                 z3="-0.119321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.116932"
                                 y3="0.012872"
                                 z3="-0.405705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.760582"
                                 y3="-1.855036"
                                 z3="0.686862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.053487"
                                 y3="-0.422495"
                                 z3="-1.392156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.286227"
                                 y3="0.781104"
                                 z3="2.120963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.984492"
                                 y3="-1.921352"
                                 z3="-1.266519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.716708"
                                 y3="1.143981"
                                 z3="1.611682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.406466"
                                 y3="-1.57742"
                                 z3="-1.767179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.106804"
                                 y3="0.625662"
                                 z3="2.052291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.350258"
                                 y3="3.014747"
                                 z3="-1.479117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H8BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0792764 0.1977613 0.1938919</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= 5565 NPrTT= 28527 LenC2= 5156 LenP2D= 17706.</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= 167 RedAO= T EigKep= 8.07D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23.</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">-678.576275052127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.354499801139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.221775250988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.704854828690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350355027551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.759157937884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054303109194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.796823116343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037665178459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.812605000665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015781884322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.814938839247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002333838583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815017912147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079072899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815076467550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058555403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080640121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004172571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080927420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080978364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080984916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080985930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080985986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080986011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.815080985998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-678.815080986</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.667378113920e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.354025570078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.121180740279e+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=100874677.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104539 IEndB=      104539 NGot=   402653184 MDV=   304149240</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   304149240 LenY=   304120910</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=  14028 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652783 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=100777246.</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= 14028 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 8.39D-15 1.39D-09 XBig12= 4.66D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.39D-15 1.39D-09 XBig12= 2.29D+02 5.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.39D-15 1.39D-09 XBig12= 2.24D+00 3.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.39D-15 1.39D-09 XBig12= 2.22D-03 4.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.39D-15 1.39D-09 XBig12= 5.47D-07 1.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.39D-15 1.39D-09 XBig12= 9.64D-11 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.39D-15 1.39D-09 XBig12= 1.22D-14 1.15D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.28D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 353 with 72 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 142.02 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">221.623 19.607 99.658 -11.055 13.656 104.786</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">395.390 55.154 177.049 -33.030 50.579 220.484</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">PT1116.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T03:26:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.85551 -18.81490 -18.77516 -14.02696 -10.08821 -10.00564 -9.99935 -9.96979 -9.95922 -9.95320 -9.94717 -9.94531 -9.94343 -9.93776 -1.06493 -0.98575 -0.95358 -0.84904 -0.81822 -0.79419 -0.74400 -0.71301 -0.70522 -0.65702 -0.59993 -0.58564 -0.57043 -0.52435 -0.50300 -0.48324 -0.46240 -0.45276 -0.44853 -0.44076 -0.42553 -0.40945 -0.40508 -0.38415 -0.37619 -0.37215 -0.35238 -0.34128 -0.32286 -0.32078 -0.31174 -0.31078 -0.30524 -0.28211 -0.26707 -0.26568 -0.26277 -0.25144 -0.24242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.12981 -0.09618 -0.07294 -0.04687 -0.02447 -0.00036 0.00987 0.02815 0.03708 0.05092 0.06128 0.06610 0.08207 0.08603 0.09310 0.10881 0.11694 0.12973 0.13350 0.14915 0.16333 0.16955 0.17226 0.17724 0.19539 0.20262 0.22289 0.23785 0.24331 0.26154 0.26475 0.27463 0.28773 0.30826 0.31890 0.32213 0.33473 0.34074 0.34509 0.35116 0.35689 0.36441 0.37332 0.37857 0.38591 0.39357 0.39745 0.40394 0.41620 0.42004 0.43389 0.44067 0.44205 0.44982 0.45940 0.48060 0.48634 0.52028 0.52482 0.53856 0.57454 0.58732 0.59796 0.61189 0.61512 0.63275 0.64010 0.67344 0.68262 0.72636 0.73046 0.74174 0.77172 0.78206 0.81616 0.83973 0.85308 0.87675 0.90992 0.92789 0.94234 0.95083 0.96801 1.00619 1.02302 1.02384 1.04485 1.06361 1.08261 1.15782 1.17917 1.21867 1.28343 1.34098 1.36153 1.44665 1.55196 1.65248 1.70329 6.83815 22.25474 22.34125 22.48234 22.53418 22.54275 22.57480 22.61300 22.64125 22.69704 22.74882 31.47211 41.41230 41.48816 41.52122</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O N C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.073175 -0.418663 -0.380257 -0.246903 -0.014448 -0.207798 0.444399 -0.618256 -0.370071 -0.375971 -0.367508 -0.367945 0.294072 0.397448 -0.252186 0.276294 0.340137 0.263839 0.239889 0.260682 0.260230 0.374510 0.395333</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.073175 -0.044153 0.015076 -0.246903 -0.014448 0.068496 0.444399 -0.278119 -0.106233 -0.136082 -0.106826 -0.107716 0.294072 0.397448 -0.252186</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09853502e+00 3.64592054e-01 -8.07722052e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.21623305e+02 1.96065331e+01 9.96576309e+01 -1.10552621e+01 1.36556116e+01 1.04786167e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.8235 -5.0383 -0.0006 -0.0003 0.0005 6.2776 21.9704 35.5519 53.8370</array>
                     </module>
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                               delimiter="|"
                               dictRef="cc:irrep"
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               <property>
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                        id="a4"
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                        x3="0.022468"
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                        z3="-0.012357"/>
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                        x3="1.60132"
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                        x3="1.838217"
                        y3="-0.504455"
                        z3="1.776608"/>
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                        x3="0.02545"
                        y3="0.257043"
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                        id="a23"
                        x3="2.511806"
                        y3="2.848908"
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                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8BrNO3/c11-8(10(14)15)9(13)7-3-1-6(5-12)2-4-7/h1-4,8-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,10,15,14,7,8,6,13,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,10.3,12.1,15.1/rA:23BrOOO1N1CC3CC3C3C3C3C3C3C2HHHHHHHH/rB:;;;;s2;s6;s1s6;s7;s7;s9;s10;s3s4s8;s11s12;s5s14;s6;s8;s9;s10;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
