<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="3.4659"
                        y3="-0.80189"
                        z3="-1.93495"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.13296"
                        y3="-1.95899"
                        z3="1.24381"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.23226"
                        y3="0.68975"
                        z3="-0.13092"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.37287"
                        y3="-1.25195"
                        z3="0.00478"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.87964"
                        y3="-0.92193"
                        z3="-0.03858"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.44866"
                        y3="-0.05506"
                        z3="0.04279"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.21307"
                        y3="0.36079"
                        z3="0.70585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.40188"
                        y3="1.54489"
                        z3="0.17532"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.9334"
                        y3="1.23749"
                        z3="0.09081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97007"
                        y3="-0.28481"
                        z3="0.00108"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.03308"
                        y3="2.35219"
                        z3="0.03451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.85014"
                        y3="0.83201"
                        z3="-0.06263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.31806"
                        y3="2.16488"
                        z3="-0.04996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.56835"
                        y3="-1.58548"
                        z3="0.03609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.93246"
                        y3="-1.7171"
                        z3="-0.02582"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7414"
                        y3="-0.53802"
                        z3="-0.11836"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.08869"
                        y3="-1.92735"
                        z3="-0.84015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46531"
                        y3="-1.77414"
                        z3="0.37531"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.2970"
                        y3="0.58352"
                        z3="0.65155"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.98156"
                        y3="0.20479"
                        z3="1.78542"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.76688"
                        y3="1.84136"
                        z3="-0.83474"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.57554"
                        y3="2.42937"
                        z3="0.82327"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4501"
                        y3="3.35936"
                        z3="0.05678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.01901"
                        y3="3.00064"
                        z3="-0.10296"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.92539"
                        y3="-2.46138"
                        z3="0.13981"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.55304"
                        y3="-2.84144"
                        z3="1.22452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.41419"
                        y3="-2.69116"
                        z3="0.00202"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.83336"
                        y3="-0.62695"
                        z3="-0.17633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 Br 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.0491999999998</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/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15482.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=000190562.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">000190562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 4 26 12 16 5 6 17 7 18 9 10 8 19 20 9 21 22 11 12 14 13 23 13 24 15 25 16 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9885 1.4466 0.9775 1.3911 1.3292 1.5431 1.5127 1.1184 1.5201 1.1138 1.3813 1.4378 1.5302 1.1079 1.1151 1.5027 1.1142 1.1101 1.434 1.4233 1.4321 1.3667 1.0903 1.4352 1.0921 1.3718 1.0915 1.4329 1.087 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 12 2 2 2 5 5 6 1 1 1 4 4 7 4 4 9 5 5 5 8 8 19 7 7 7 9 9 21 6 6 8 6 6 12 9 9 13 3 3 10 11 11 12 10 10 15 14 14 16 3 3 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">26 16 5 6 17 6 17 17 4 7 18 7 18 18 9 10 10 8 19 20 19 20 20 9 21 22 21 22 22 8 11 11 12 14 14 13 23 23 10 13 13 12 24 24 15 25 25 16 27 27 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">110.674 118.3313 106.8899 105.3003 108.0457 115.3461 110.857 109.9724 109.122 110.574 104.2135 112.3888 109.8387 110.3849 121.7944 118.4056 119.7888 111.5246 111.1147 108.0918 110.2478 109.5027 106.1828 112.2873 110.2761 109.3446 108.8801 110.4076 105.4202 122.4334 120.3786 117.1772 119.0795 123.8234 117.0926 121.1044 118.4985 120.3967 122.4304 117.6293 119.9394 119.6266 122.1859 118.1864 120.0956 119.0169 120.8664 119.0346 121.7002 119.2631 122.9856 117.1046 119.9087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">26 26 26 16 16 12 12 2 2 2 6 6 6 17 17 17 2 2 5 5 17 17 1 1 1 4 4 4 18 18 18 4 4 10 10 4 4 9 9 5 5 5 19 19 19 20 20 20 7 7 21 21 22 22 6 6 8 8 6 6 14 14 6 6 12 12 9 9 23 23 3 3 10 10 10 10 25 25 14 14 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">4 4 4 12 12 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">5 6 17 10 13 15 28 1 7 18 1 7 18 1 7 18 9 10 9 10 9 10 8 19 20 8 19 20 8 19 20 8 11 8 11 12 14 12 14 9 21 22 9 21 22 9 21 22 6 11 6 11 6 11 13 23 13 23 3 13 3 13 15 25 15 25 12 24 12 24 11 24 11 24 16 27 16 27 3 28 3 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-68.3921 168.4541 50.9656 0.8809 -178.7681 0.5745 -179.809 152.2424 -84.727 38.5792 -91.0798 31.9508 155.257 34.718 157.7486 -78.9452 115.0216 -66.1964 -2.5516 176.2304 -128.8021 49.9798 66.3054 -57.1376 -173.2706 -55.9063 -179.3493 64.5177 -178.9063 57.6507 -58.4823 -3.0142 175.7608 178.2203 -3.0047 -175.4509 5.3389 3.3562 -175.854 49.9674 -71.6496 172.8753 173.9013 52.2844 -63.1908 -69.625 168.758 53.2829 -20.9344 160.2535 101.4767 -77.3354 -143.2416 37.9464 0.8505 -178.9226 179.6882 -0.0848 178.7711 -1.5878 -1.9659 177.6753 -179.1368 2.5185 1.6385 -176.7062 0.9436 -179.4322 -179.2877 0.3366 179.122 -0.5173 -0.5361 179.8246 -0.3211 -179.795 177.9926 -1.4813 -0.8554 179.5384 178.6315 -0.9746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7140 NPrTT= 36135 LenC2= 6741 LenP2D= 23114.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 185 RedAO= T EigKep= 3.51D-04 NBF= 185</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00332 0.00551 0.00756 0.01180 0.01314 0.01559 0.01672 0.01701 0.01722 0.01897 0.01926 0.02002 0.02016 0.02064 0.02143 0.02200 0.02282 0.02931 0.03186 0.04068 0.04509 0.04923 0.05435 0.05824 0.06729 0.07615 0.08219 0.08436 0.09557 0.09707 0.11534 0.13202 0.14198 0.15884 0.15989 0.15999 0.16006 0.16037 0.16302 0.17219 0.19203 0.20030 0.22090 0.22578 0.23582 0.24181 0.24422 0.24970 0.25407 0.27632 0.28762 0.29203 0.31008 0.31603 0.31760 0.32103 0.32188 0.32252 0.32618 0.32803 0.34003 0.34572 0.34645 0.34775 0.35173 0.35808 0.36315 0.38468 0.39041 0.40027 0.40599 0.41752 0.45259 0.45714 0.49692 0.50228 0.51943 0.56943</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.38374647D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00097817 0.00000367 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000381 0.00000127 0.00000127</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">3.89918 2.82474 1.87779 2.62726 2.54517 2.91258 2.87164 2.09515 2.88585 2.08322 2.65560 2.72970 2.90684 2.08535 2.09722 2.87577 2.09516 2.09076 2.71312 2.73814 2.71093 2.62731 2.07260 2.70520 2.06742 2.63842 2.06658 2.70343 2.06847 2.07271 1.89810 2.05252 1.87136 1.86475 1.90867 1.99348 1.89952 1.92388 1.90169 1.93287 1.77107 1.95893 1.92853 1.96142 2.11887 2.07308 2.09122 1.94735 1.93358 1.84410 1.93679 1.91437 1.88430 1.97773 1.90599 1.91442 1.89518 1.91135 1.85505 2.13763 2.08743 2.05783 2.08920 2.15846 2.03552 2.12448 2.06725 2.09145 2.15067 2.05364 2.07886 2.09487 2.13353 2.05477 2.09197 2.09652 2.09442 2.08032 2.11449 2.08833 2.15518 2.02830 2.09969 -1.28012 2.85881 0.77673 0.00430 -3.13309 0.00880 -3.13835 2.79874 -1.33716 0.86719 -1.42207 0.72522 2.92957 0.73593 2.88322 -1.19562 1.84342 -1.30426 -0.22272 2.91278 -2.36755 0.76795 1.11570 -1.05157 -3.08799 -1.01394 3.10198 1.06556 3.08282 0.91556 -1.12087 0.00067 3.11572 -3.13476 -0.01972 -3.10748 0.03949 0.02812 -3.10810 0.77796 -1.33694 2.91980 2.94342 0.82852 -1.19793 -1.25930 2.90898 0.88254 -0.28221 2.88550 1.83876 -1.27671 -2.42575 0.74197 0.00065 -3.13860 3.11690 -0.02235 3.12831 -0.01753 -0.01828 3.11906 -3.12724 0.03958 0.01957 -3.09679 0.00997 -3.13704 -3.13399 0.00218 3.13627 -0.00014 -0.00131 -3.13772 -0.00808 -3.13989 3.10832 -0.02349 -0.00700 3.14037 3.12496 -0.01086</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">-0.00005 0.00002 0.00007 0.00002 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00006 0.00007 0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00006 0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00005 -0.00002 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">0.00002 0.00042 -0.00014 -0.00006 -0.00011 -0.00013 -0.00006 -0.00004 -0.00015 -0.00009 -0.00008 0.00002 0.00001 0.00004 -0.00001 -0.00006 -0.00001 0.00007 0.00024 -0.00010 0.00000 -0.00002 0.00002 0.00013 0.00000 -0.00002 0.00006 0.00018 0.00003 -0.00001 -0.00027 0.00010 -0.00035 0.00005 0.00009 0.00015 0.00010 -0.00005 -0.00002 -0.00035 0.00043 0.00015 -0.00028 0.00009 -0.00003 0.00003 -0.00001 0.00022 0.00005 0.00011 -0.00011 0.00000 -0.00028 0.00005 0.00015 -0.00008 -0.00007 0.00010 -0.00015 0.00008 0.00006 -0.00013 0.00000 -0.00002 0.00003 -0.00008 -0.00006 0.00014 -0.00005 -0.00003 0.00008 -0.00004 0.00008 -0.00004 0.00004 -0.00007 0.00003 -0.00009 0.00006 0.00002 -0.00004 0.00009 -0.00005 -0.00359 -0.00360 -0.00361 0.00008 0.00012 -0.00022 0.00009 -0.00012 -0.00049 -0.00049 -0.00022 -0.00058 -0.00058 -0.00010 -0.00046 -0.00046 0.00033 0.00009 0.00065 0.00041 0.00044 0.00020 0.00039 0.00034 0.00058 0.00056 0.00051 0.00075 0.00076 0.00071 0.00095 -0.00071 -0.00026 -0.00047 -0.00002 0.00028 0.00026 0.00004 0.00003 -0.00057 -0.00062 -0.00047 -0.00042 -0.00047 -0.00033 -0.00084 -0.00089 -0.00074 0.00066 0.00022 0.00083 0.00039 0.00067 0.00022 -0.00001 -0.00024 0.00042 0.00019 -0.00001 -0.00004 0.00001 -0.00003 0.00005 -0.00030 0.00004 -0.00032 0.00001 -0.00005 0.00024 0.00018 -0.00002 0.00003 0.00002 0.00007 -0.00017 0.00013 0.00019 0.00048 0.00027 -0.00006 -0.00002 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">-0.00014 0.00008 0.00017 0.00006 -0.00005 0.00020 0.00001 0.00001 0.00003 0.00004 0.00002 0.00011 -0.00005 -0.00002 0.00006 0.00006 0.00004 -0.00011 -0.00011 -0.00012 0.00003 -0.00005 -0.00003 -0.00009 0.00000 0.00000 -0.00009 -0.00009 -0.00003 0.00002 0.00003 -0.00006 -0.00046 0.00038 -0.00001 -0.00011 0.00000 0.00019 0.00033 0.00000 0.00018 -0.00013 -0.00026 -0.00007 0.00005 -0.00002 -0.00003 -0.00025 -0.00021 0.00005 0.00011 0.00021 0.00010 -0.00005 -0.00022 0.00006 0.00037 -0.00023 0.00008 -0.00011 -0.00002 0.00012 -0.00002 -0.00001 0.00003 0.00004 -0.00020 0.00016 0.00001 -0.00004 0.00003 0.00000 0.00018 -0.00018 -0.00003 -0.00010 0.00012 -0.00002 0.00009 -0.00007 0.00007 0.00011 -0.00018 -0.00387 -0.00370 -0.00413 -0.00030 -0.00071 0.00066 -0.00063 0.00000 0.00015 -0.00025 0.00010 0.00024 -0.00016 0.00027 0.00042 0.00002 -0.00045 -0.00056 -0.00007 -0.00018 -0.00014 -0.00025 -0.00024 -0.00005 -0.00010 -0.00057 -0.00038 -0.00043 -0.00006 0.00013 0.00008 0.00026 -0.00028 0.00037 -0.00017 -0.00011 -0.00020 -0.00022 -0.00031 0.00074 0.00046 0.00045 0.00038 0.00009 0.00009 0.00071 0.00042 0.00041 -0.00061 -0.00008 -0.00065 -0.00012 -0.00048 0.00006 0.00028 0.00060 -0.00024 0.00008 0.00009 0.00051 0.00017 0.00059 -0.00030 0.00034 -0.00038 0.00026 0.00001 0.00008 -0.00032 -0.00025 -0.00001 -0.00007 -0.00040 -0.00047 0.00071 0.00017 0.00007 -0.00048 -0.00088 0.00045 -0.00034 0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">-0.00012 0.00050 0.00003 0.00000 -0.00016 0.00007 -0.00004 -0.00003 -0.00012 -0.00005 -0.00006 0.00013 -0.00004 0.00002 0.00005 0.00000 0.00003 -0.00005 0.00012 -0.00022 0.00004 -0.00007 -0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00010 0.00000 0.00001 -0.00024 0.00005 -0.00081 0.00042 0.00008 0.00004 0.00011 0.00014 0.00031 -0.00036 0.00062 0.00002 -0.00055 0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00015 0.00016 0.00000 0.00021 -0.00018 0.00000 -0.00007 -0.00003 0.00030 -0.00014 -0.00007 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00006 -0.00004 -0.00026 0.00030 -0.00004 -0.00007 0.00011 -0.00004 0.00026 -0.00021 0.00001 -0.00016 0.00015 -0.00011 0.00016 -0.00005 0.00003 0.00020 -0.00023 -0.00746 -0.00730 -0.00775 -0.00022 -0.00059 0.00043 -0.00054 -0.00012 -0.00034 -0.00074 -0.00012 -0.00034 -0.00074 0.00018 -0.00004 -0.00044 -0.00012 -0.00047 0.00058 0.00023 0.00030 -0.00005 0.00015 0.00029 0.00049 -0.00001 0.00013 0.00032 0.00070 0.00084 0.00103 -0.00045 -0.00054 -0.00009 -0.00018 0.00017 0.00007 -0.00018 -0.00028 0.00018 -0.00016 -0.00002 -0.00005 -0.00038 -0.00024 -0.00013 -0.00047 -0.00033 0.00006 0.00015 0.00018 0.00027 0.00019 0.00028 0.00027 0.00036 0.00018 0.00028 0.00009 0.00046 0.00018 0.00055 -0.00025 0.00004 -0.00034 -0.00006 0.00002 0.00003 -0.00008 -0.00006 -0.00003 -0.00004 -0.00038 -0.00040 0.00055 0.00029 0.00026 0.00000 -0.00061 0.00039 -0.00036 0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">3.89906 2.82523 1.87782 2.62726 2.54501 2.91264 2.87160 2.09512 2.88573 2.08317 2.65554 2.72983 2.90680 2.08537 2.09726 2.87577 2.09519 2.09071 2.71324 2.73792 2.71097 2.62724 2.07260 2.70524 2.06742 2.63840 2.06655 2.70352 2.06847 2.07271 1.89786 2.05257 1.87054 1.86517 1.90875 1.99353 1.89963 1.92401 1.90201 1.93251 1.77169 1.95895 1.92798 1.96143 2.11889 2.07310 2.09118 1.94731 1.93342 1.84426 1.93679 1.91458 1.88413 1.97773 1.90592 1.91439 1.89549 1.91122 1.85498 2.13760 2.08747 2.05782 2.08917 2.15843 2.03557 2.12444 2.06699 2.09175 2.15063 2.05357 2.07897 2.09483 2.13379 2.05456 2.09198 2.09635 2.09457 2.08022 2.11464 2.08828 2.15521 2.02850 2.09946 -1.28758 2.85151 0.76898 0.00409 -3.13368 0.00923 -3.13888 2.79861 -1.33750 0.86645 -1.42219 0.72489 2.92883 0.73611 2.88318 -1.19606 1.84331 -1.30473 -0.22214 2.91301 -2.36725 0.76790 1.11585 -1.05127 -3.08751 -1.01394 3.10211 1.06588 3.08352 0.91640 -1.11983 0.00023 3.11518 -3.13485 -0.01990 -3.10731 0.03955 0.02794 -3.10838 0.77814 -1.33710 2.91978 2.94337 0.82813 -1.19817 -1.25943 2.90852 0.88221 -0.28216 2.88565 1.83894 -1.27644 -2.42555 0.74225 0.00092 -3.13824 3.11708 -0.02208 3.12840 -0.01707 -0.01810 3.11961 -3.12749 0.03962 0.01923 -3.09685 0.01000 -3.13701 -3.13407 0.00211 3.13624 -0.00018 -0.00169 -3.13811 -0.00753 -3.13959 3.10857 -0.02349 -0.00761 3.14076 3.12460 -0.01021</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">0.000069 0.000022 0.008946 0.000978</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">-6.507521e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 4 26 12 16 5 6 17 7 18 9 10 8 19 20 9 21 22 11 12 14 13 23 13 24 15 25 16 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">2.0634 1.4948 0.9937 1.3903 1.3468 1.5413 1.5196 1.1087 1.5271 1.1024 1.4053 1.4445 1.5382 1.1035 1.1098 1.5218 1.1087 1.1064 1.4357 1.449 1.4346 1.3903 1.0968 1.4315 1.094 1.3962 1.0936 1.4306 1.0946 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 12 2 2 2 5 5 6 1 1 1 4 4 7 4 4 9 5 5 5 8 8 19 7 7 7 9 9 21 6 6 8 6 6 12 9 9 13 3 3 10 11 11 12 10 10 15 14 14 16 3 3 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">26 16 5 6 17 6 17 17 4 7 18 7 18 18 9 10 10 8 19 20 19 20 20 9 21 22 21 22 22 8 11 11 12 14 14 13 23 23 10 13 13 12 24 24 15 25 25 16 27 27 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">108.7531 117.6009 107.2209 106.8423 109.3588 114.2181 108.8344 110.23 108.959 110.7452 101.4748 112.2383 110.4964 112.3813 121.4021 118.779 119.818 111.5748 110.7858 105.6591 110.9699 109.6855 107.9626 113.3154 109.2052 109.6881 108.586 109.5124 106.2864 122.4774 119.601 117.9048 119.7021 123.6708 116.6265 121.7239 118.4445 119.8315 123.2246 117.6649 119.1101 120.0273 122.2421 117.7299 119.861 120.1216 120.0016 119.1938 121.1511 119.6527 123.4824 116.2133 120.3035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">26 26 26 16 16 12 12 2 2 2 6 6 6 17 17 17 2 2 5 5 17 17 1 1 1 4 4 4 18 18 18 4 4 10 10 4 4 9 9 5 5 5 19 19 19 20 20 20 7 7 21 21 22 22 6 6 8 8 6 6 14 14 6 6 12 12 9 9 23 23 3 3 10 10 10 10 25 25 14 14 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 4 4 12 12 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">5 6 17 10 13 15 28 1 7 18 1 7 18 1 7 18 9 10 9 10 9 10 8 19 20 8 19 20 8 19 20 8 11 8 11 12 14 12 14 9 21 22 9 21 22 9 21 22 6 11 6 11 6 11 13 23 13 23 3 13 3 13 15 25 15 25 12 24 12 24 11 24 11 24 16 27 16 27 3 28 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-73.3457 163.7976 44.5031 0.2466 -179.5129 0.5042 -179.8142 160.3558 -76.6137 49.6862 -81.4784 41.5521 167.852 42.1658 165.1964 -68.5038 105.6204 -74.7287 -12.761 166.8899 -135.6505 44.0004 63.9248 -60.2503 -176.9288 -58.0943 177.7306 61.052 176.6327 52.4575 -64.221 0.0387 178.5174 -179.6086 -1.1299 -178.0453 2.2625 1.6113 -178.081 44.5739 -76.601 167.2922 168.6454 47.4706 -68.6363 -72.1526 166.6725 50.5656 -16.1696 165.3271 105.3532 -73.1501 -138.9851 42.5116 0.0373 -179.8286 178.5851 -1.2808 179.2391 -1.0046 -1.0473 178.7089 -179.1778 2.2678 1.1212 -177.4332 0.5714 -179.7393 -179.5645 0.1248 179.6948 -0.0083 -0.0749 -179.778 -0.4628 -179.9022 178.0934 -1.346 -0.4011 179.9298 179.0469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.465895"
                                 y3="-0.801886"
                                 z3="-1.934947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.132963"
                                 y3="-1.958985"
                                 z3="1.243809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.232255"
                                 y3="0.689746"
                                 z3="-0.130917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.372871"
                                 y3="-1.251947"
                                 z3="0.004778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.879641"
                                 y3="-0.92193"
                                 z3="-0.03858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.448661"
                                 y3="-0.055064"
                                 z3="0.042786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.21307"
                                 y3="0.360789"
                                 z3="0.705854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.401877"
                                 y3="1.544891"
                                 z3="0.175324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.933399"
                                 y3="1.237494"
                                 z3="0.090806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.970072"
                                 y3="-0.284814"
                                 z3="0.001082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.033084"
                                 y3="2.352187"
                                 z3="0.034513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.850136"
                                 y3="0.83201"
                                 z3="-0.062631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.318058"
                                 y3="2.16488"
                                 z3="-0.049958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.568348"
                                 y3="-1.585477"
                                 z3="0.036085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.932461"
                                 y3="-1.717096"
                                 z3="-0.025824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.741401"
                                 y3="-0.538024"
                                 z3="-0.118364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.088693"
                                 y3="-1.927349"
                                 z3="-0.840151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.465313"
                                 y3="-1.774136"
                                 z3="0.375305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.296996"
                                 y3="0.583519"
                                 z3="0.65155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.981559"
                                 y3="0.204794"
                                 z3="1.785424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.76688"
                                 y3="1.841358"
                                 z3="-0.834744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.575537"
                                 y3="2.429373"
                                 z3="0.823273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.450096"
                                 y3="3.359361"
                                 z3="0.056776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.019009"
                                 y3="3.000641"
                                 z3="-0.102963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.925391"
                                 y3="-2.461378"
                                 z3="0.139809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.55304"
                                 y3="-2.841442"
                                 z3="1.224517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.414187"
                                 y3="-2.691164"
                                 z3="0.002017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.833357"
                                 y3="-0.62695"
                                 z3="-0.176329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.0491999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8022084 0.2529539 0.2265772</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="185">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="185">1.21243 0.76926 1.32335 1.35649 0.98446 0.51733 0.54302 0.21153 0.03175 0.03516 0.02276 1.13234 0.85945 0.94445 0.91834 1.28133 1.05543 1.11386 0.49148 0.26996 0.36509 1.15975 0.83030 0.88871 0.74513 0.99922 1.10453 0.82330 0.03776 0.13453 0.28302 1.17441 0.81389 0.73764 0.64331 0.88575 0.88507 0.79166 0.06018 0.17573 0.07975 1.17454 0.81387 0.72204 0.81104 0.88245 0.93319 0.72614 0.14692 0.22450 0.14763 1.17427 0.81370 0.74797 0.42714 0.90542 0.91483 0.80550 -0.11647 -0.13756 0.21127 1.17426 0.81420 0.72224 0.63716 0.92299 0.85005 0.90060 0.20200 0.03397 0.17358 1.17421 0.81416 0.72030 0.66006 0.87262 0.89711 0.92509 0.09018 0.16453 0.22471 1.17435 0.81377 0.75421 0.43222 0.91493 0.93120 0.75517 -0.06751 -0.21219 0.20529 1.17429 0.81375 0.75367 0.44553 0.92633 0.92531 0.77861 -0.16906 -0.11951 0.21744 1.17435 0.81399 0.75238 0.54457 0.93679 0.93345 0.76482 0.06440 0.14559 0.25004 1.17435 0.81381 0.76193 0.40791 0.86665 0.94056 0.78509 0.07812 0.04084 0.21843 1.17438 0.81396 0.75599 0.54759 0.94879 0.92865 0.74316 0.06343 0.15179 0.21754 1.17437 0.81396 0.75846 0.52749 0.94860 0.93695 0.73845 -0.00247 0.14975 0.22033 1.17436 0.81406 0.75378 0.52325 0.93382 0.93609 0.76037 -0.04108 0.10792 0.24901 1.17441 0.81415 0.76943 0.50441 0.95888 0.88155 0.74844 0.16554 0.14804 0.21918 0.51135 0.23073 0.50933 0.19416 0.51083 0.24084 0.50480 0.25388 0.50578 0.23669 0.51106 0.25582 0.51869 0.23830 0.51284 0.22301 0.51718 0.21779 0.49517 0.16246 0.51747 0.25303 0.51688 0.24401</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2238 -1.9374 1.2290</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.3558 -87.7717 -109.8530</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5531 7.1779 -1.1654</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0289 12.5551 -9.5262 6.5531 7.1779 -1.1654</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-126.6808 9.2148 50.3956 -28.1075 -18.1550 45.7757 -39.4872 12.4116 26.7063 -9.1666</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3818.2382 -1075.8241 -548.0152 218.0969 303.2282 48.4415 -69.8920 197.1675 -37.0466 -802.8044 -762.4693 -317.5464 -39.6472 95.0433 27.5268</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="3.209313"
                                 y3="-0.739174"
                                 z3="-2.113326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.259122"
                                 y3="-1.858428"
                                 z3="1.503765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.260323"
                                 y3="0.706019"
                                 z3="-0.184335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.375767"
                                 y3="-1.26725"
                                 z3="0.135814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.861665"
                                 y3="-0.924374"
                                 z3="-0.087915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.445796"
                                 y3="-0.066148"
                                 z3="0.094476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.279462"
                                 y3="0.345132"
                                 z3="0.650939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.43182"
                                 y3="1.55465"
                                 z3="0.221141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.943888"
                                 y3="1.247277"
                                 z3="0.134966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.978087"
                                 y3="-0.291883"
                                 z3="0.004094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.032305"
                                 y3="2.354028"
                                 z3="0.061431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.880368"
                                 y3="0.838774"
                                 z3="-0.079483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.340578"
                                 y3="2.164281"
                                 z3="-0.048843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.577936"
                                 y3="-1.594998"
                                 z3="-0.002607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.964188"
                                 y3="-1.721607"
                                 z3="-0.110441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.76757"
                                 y3="-0.541516"
                                 z3="-0.202934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.064613"
                                 y3="-2.019125"
                                 z3="-0.617242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.499346"
                                 y3="-1.786997"
                                 z3="0.166078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.355077"
                                 y3="0.545707"
                                 z3="0.507497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.111202"
                                 y3="0.134308"
                                 z3="1.727459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.777661"
                                 y3="1.908251"
                                 z3="-0.771132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.595822"
                                 y3="2.393329"
                                 z3="0.92385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.441823"
                                 y3="3.371027"
                                 z3="0.091817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.04245"
                                 y3="3.001289"
                                 z3="-0.109682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.953728"
                                 y3="-2.487024"
                                 z3="0.100281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.637811"
                                 y3="-2.776992"
                                 z3="1.488166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.444191"
                                 y3="-2.705317"
                                 z3="-0.116089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.858173"
                                 y3="-0.619839"
                                 z3="-0.289444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.0491999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.259028 0.000000 6.904041 5.463648 0.000000 2.949472 1.494786 5.048724 0.000000 2.063358 2.444186 6.336103 1.541269 0.000000 3.600609 2.420715 3.795957 1.519606 2.570261 0.000000 2.970152 3.108820 6.602780 2.547388 1.527124 2.916928 0.000000 3.363906 3.830071 5.769322 3.014242 2.534925 2.566578 1.538232 0.000000 3.759382 3.408575 4.250918 2.551346 2.905789 1.405283 2.556365 1.521791 0.000000 4.713582 3.115795 2.497982 2.551337 3.892583 1.444495 4.353266 3.883846 2.465792 0.000000 4.938709 4.618462 3.690222 3.863170 4.333070 2.455467 3.863575 2.534203 1.435719 2.832848 0.000000 5.703621 4.431475 1.390285 3.883826 5.059213 2.502036 5.234601 4.381532 2.861693 1.448959 2.444212 0.000000 5.778724 5.034999 2.414603 4.380415 5.215377 2.861203 5.014356 3.830865 2.468495 2.483333 1.390314 1.431531 0.000000 5.301446 3.222957 2.856244 2.975053 4.490776 2.538168 5.271200 5.103773 3.802243 1.434564 4.265183 2.453695 3.767049 0.000000 6.564209 4.523353 2.446737 4.370617 5.880191 3.796120 6.620746 6.321449 4.914016 2.449863 5.061553 2.780499 4.211892 1.396192 0.000000 7.236406 5.469434 1.346844 5.205320 6.641277 4.250515 7.153734 6.557911 5.050920 2.808273 4.784675 2.341361 3.638045 2.438125 1.430592 0.000000 2.911405 2.135961 5.130194 1.108705 2.169807 2.168779 3.479016 3.917144 3.354068 2.746279 4.544307 4.138803 4.858900 2.746038 4.071437 5.070007 0.000000 2.525417 2.610194 7.213255 2.186468 1.102392 3.505798 2.197593 3.508454 3.967134 4.723242 5.401797 5.991352 6.251692 5.083711 6.469777 7.382105 2.568151 0.000000 3.135667 4.044422 7.648440 3.507314 2.178517 3.978370 1.103518 2.190635 3.502454 5.421956 4.706947 6.269865 5.947249 6.327991 7.687275 8.225823 4.320944 2.508057 0.000000 3.940079 2.729695 6.676686 2.740335 2.116284 3.132285 1.109799 2.178974 2.910667 4.458016 4.145168 5.355099 5.205227 5.288823 6.613068 7.176396 3.784630 2.505989 1.790191 0.000000 2.999444 4.654995 6.184411 3.587710 2.915065 3.175708 2.171965 1.108713 2.149563 4.421222 2.903250 4.829016 4.188931 5.642217 6.825043 7.011723 4.287481 3.879954 2.445333 3.082382 0.000000 4.406062 4.494497 6.194314 3.938194 3.478720 3.370386 2.176454 1.106380 2.159782 4.563895 2.704982 4.843511 4.061261 5.846822 6.994010 7.097585 4.918264 4.343466 2.584963 2.452464 1.772380 0.000000 5.423598 5.478027 4.569946 4.731575 4.933397 3.437178 4.185792 2.697414 2.182716 3.929472 1.096774 3.440090 2.157075 5.361879 6.129987 5.754464 5.472145 5.996597 4.844459 4.503028 2.887999 2.507566 0.000000 6.751790 6.092654 2.599433 5.474020 6.281850 3.955023 5.996371 4.713947 3.471977 3.462772 2.180100 2.168791 1.094033 4.620940 4.812000 3.941598 5.925877 7.329067 6.880344 6.176957 4.986554 4.790759 2.519706 0.000000 5.028513 2.694737 3.949292 2.629764 4.127289 2.796308 5.122912 5.273677 4.188932 2.197382 4.940603 3.457153 4.669746 1.093587 2.161531 3.434334 2.192594 4.508241 6.127535 5.103209 5.831043 6.090600 6.021992 5.599194 0.000000 4.426406 0.993685 6.238617 2.043733 2.722874 3.272912 3.625414 4.582459 4.302025 3.901430 5.562427 5.282885 5.970710 3.736381 4.984754 6.088951 2.309906 2.488639 4.402906 3.271668 5.324959 5.288522 6.417034 7.034626 2.954045 0.000000 7.219681 5.046019 3.416969 5.036218 6.552585 4.705481 7.423011 7.265574 5.911114 3.452648 6.141215 3.873947 5.304969 2.174533 1.094587 2.189555 4.588173 7.009682 8.472697 7.378030 7.773386 7.972417 7.215697 5.876246 2.509358 5.329683 0.000000 8.271948 6.493920 2.078959 6.281878 7.728470 5.346593 8.248430 7.624507 6.109841 3.904970 5.734438 3.322492 4.492515 3.434118 2.198435 1.096829 6.094657 8.450910 9.320815 8.255155 8.057867 8.131009 6.645474 4.590553 4.345452 7.071847 2.525592 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7399849 0.2564084 0.2357079</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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7140 NPrTT= 36135 LenC2= 6727 LenP2D= 23032.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 185 RedAO= T EigKep= 3.72D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.884686085941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.928470153592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043784067651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.077671453012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149201299420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.092790741980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015119288968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.098543680595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005752938615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.099994135755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001450455160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100080368465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086232710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100093382152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013013687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100094706784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001324632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100094791252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100094807830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100094808376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100094808480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.100094808464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-645.100094808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.335442736800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.562870546336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.250860554605e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=151355451.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123501 IEndB=      123501 NGot=   939524096 MDV=   791385981</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   791385981 LenY=   791351315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.74924726e-01 -7.62247118e-01 4.83526477e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006856123 0.000658628 -0.017600835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008932959 -0.001960514 0.025274611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230252 0.015843549 -0.000065092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411823 -0.002662967 -0.008356725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167813 -0.006807255 0.010773713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002148077 -0.010413842 -0.004605325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007625151 0.006179422 0.007514595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008649891 0.006644625 -0.001510717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574820 0.016630802 -0.000356975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005780511 -0.006076380 0.000428509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014202361 0.000110111 0.001431061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011929841 0.010178755 -0.000413777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019447972 -0.003424107 -0.001853947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019045526 -0.002057415 -0.001099308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018368607 0.000794560 -0.001226235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004265578 -0.011915419 0.000147121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004446201 0.005683889 -0.000488979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038985 0.003564177 -0.004543999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441259 -0.002154104 -0.001288557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667243 -0.001636596 -0.004077790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630067 -0.001911038 0.002710312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001625943 -0.001907590 -0.000987369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001824537 0.003648974 0.000405653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001983022 -0.000048892 -0.000023994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302844 -0.001009176 0.000166783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005764492 -0.011939146 -0.000521624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027059 -0.004781916 0.000172216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206532 0.000768865 -0.000003326</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025274611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007255337</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">-645.107509697529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107546881552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037184023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107545150477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001731075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107547751207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002600730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107547729125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107547788299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107547789306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107547789412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107547789432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107547789441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-645.107547789</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.330405473255e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.544703257335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.242069350620e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=151355451.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123501 IEndB=      123501 NGot=   939524096 MDV=   791385981</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   791385981 LenY=   791351315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="185">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185</array>
                     <array dataType="xsd:string" dictRef="x:label" size="185">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="185">-18.782867 -13.998198 -9.979357 -9.971697 -9.942659 -9.937401 -9.928049 -9.927645 -9.924936 -9.923710 -9.918008 -9.917608 -9.912631 -9.912091 -9.909761 -0.946882 -0.865625 -0.798443 -0.765572 -0.738846 -0.719451 -0.696900 -0.679628 -0.660447 -0.599031 -0.583981 -0.571010 -0.549907 -0.510707 -0.481696 -0.472501 -0.466130 -0.450070 -0.433908 -0.428535 -0.394199 -0.393554 -0.386023 -0.379417 -0.371729 -0.365056 -0.361751 -0.345850 -0.333181 -0.329008 -0.304970 -0.302917 -0.296290 -0.291461 -0.276872 -0.251796 -0.245538 -0.240534 -0.227995 -0.212054 -0.203187 -0.088233 -0.065627 -0.051924 -0.028044 0.015089 0.032731 0.039573 0.047082 0.056666 0.088133 0.093338 0.103200 0.108122 0.114589 0.122248 0.131787 0.135295 0.143557 0.147547 0.150717 0.165015 0.175191 0.177718 0.180436 0.185901 0.190579 0.204712 0.213544 0.223040 0.229130 0.239608 0.241132 0.264210 0.267917 0.274563 0.286893 0.293988 0.308085 0.313011 0.321624 0.329972 0.341399 0.342183 0.348823 0.353316 0.356297 0.363920 0.370854 0.380238 0.388842 0.391397 0.397274 0.403975 0.405727 0.410569 0.418192 0.422199 0.432369 0.444183 0.454206 0.468114 0.477266 0.485204 0.498890 0.511017 0.520426 0.524982 0.554918 0.559595 0.566043 0.577203 0.599362 0.619983 0.629341 0.646052 0.654714 0.663223 0.675115 0.692698 0.721577 0.782545 0.800285 0.819401 0.834403 0.847135 0.849565 0.887661 0.916338 0.934847 0.953725 0.954390 0.978412 0.988380 0.998042 1.007474 1.029434 1.089853 1.098972 1.123287 1.141251 1.169209 1.172785 1.184508 1.193584 1.240367 1.252324 1.299366 1.341600 1.400017 1.422575 1.438706 1.489006 1.699538 6.697369 22.289056 22.465881 22.509171 22.553119 22.593213 22.599847 22.630623 22.641580 22.657867 22.688258 22.728721 22.750371 22.813051 31.545237 41.489195</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="185">29.118386 22.045982 15.958507 15.958510 15.953505 15.955381 15.952826 15.954196 15.952734 15.954054 15.954685 15.956858 15.954025 15.956326 15.953742 2.498427 1.809870 1.450819 1.264059 1.621891 1.153829 1.534230 1.557419 1.555193 1.502940 1.549138 1.495104 1.507438 1.526823 1.245582 1.383333 1.327686 1.379969 1.119781 1.096579 1.447892 1.386169 1.355004 1.220711 1.124224 1.329392 1.155873 1.397801 1.355385 1.415886 1.448931 1.515726 1.202358 1.631790 1.253961 1.306511 0.772264 1.579008 1.271760 1.308001 1.881800 1.533062 1.443069 1.461137 1.591990 0.963023 0.968860 0.885769 0.816514 0.661930 1.430631 1.239029 1.280631 1.371943 1.319391 1.395362 1.292876 1.536803 1.409347 1.412784 1.276788 1.325092 1.590423 1.405543 0.971866 1.464868 1.350026 1.440594 1.609479 1.329956 1.287763 1.492742 1.600692 1.363869 1.209501 1.284632 1.457437 1.267144 1.329274 1.760082 1.566455 1.798644 1.604728 1.931404 1.617213 1.913437 1.606221 1.860503 1.884322 1.626372 1.909825 2.082793 1.806577 1.870975 1.798926 1.822546 2.302479 1.906122 2.087798 1.601361 2.068700 1.900603 1.540002 1.314260 2.371885 2.043992 1.997662 1.624047 2.359299 2.007861 2.614440 2.437864 1.775281 2.191386 3.254352 2.568055 2.647083 2.273035 2.099552 2.648107 2.016524 2.034838 2.232594 2.440322 2.496392 2.425001 3.008848 2.666013 2.856546 2.769988 2.958092 2.735444 2.943218 2.928407 3.087967 2.952441 2.903104 2.649549 2.690200 2.885194 2.719196 2.717405 2.778754 2.574725 2.984698 2.778105 2.927427 3.014404 3.065015 3.014252 3.151415 2.926954 3.776311 4.732823 3.214411 57.411313 57.408211 57.416082 57.400952 57.404408 57.406568 57.410181 57.380983 57.398469 57.388101 57.393104 57.397109 57.389887 80.068835 105.847524</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.330405473255D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1377.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T09:42:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.007551 -0.431713 -0.006242 -0.247384 -0.582317 0.253939 -0.431065 -0.542975 0.298557 0.253638 -0.380368 -0.087679 -0.345280 -0.265865 -0.211576 -0.384021 0.257926 0.296513 0.248330 0.241321 0.257529 0.233121 0.243002 0.264152 0.265024 0.342369 0.229501 0.239109</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="51">-9.93740 -9.92805 -9.92765 -9.92494 -9.92371 -9.91801 -9.91761 -9.91263 -9.91209 -9.90976 -0.94688 -0.86563 -0.79844 -0.76557 -0.73885 -0.71945 -0.69690 -0.67963 -0.66045 -0.59903 -0.58398 -0.57101 -0.54991 -0.51071 -0.48170 -0.47250 -0.46613 -0.45007 -0.43391 -0.42853 -0.39420 -0.39355 -0.38602 -0.37942 -0.37173 -0.36506 -0.36175 -0.34585 -0.33318 -0.32901 -0.30497 -0.30292 -0.29629 -0.29146 -0.27687 -0.25180 -0.24554 -0.24053 -0.22799 -0.21205 -0.20319</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.08823 -0.06563 -0.05192 -0.02804 0.01509 0.03273 0.03957 0.04708 0.05667 0.08813 0.09334 0.10320 0.10812 0.11459 0.12225 0.13179 0.13530 0.14356 0.14755 0.15072 0.16502 0.17519 0.17772 0.18044 0.18590 0.19058 0.20471 0.21354 0.22304 0.22913 0.23961 0.24113 0.26421 0.26792 0.27456 0.28689 0.29399 0.30809 0.31301 0.32162 0.32997 0.34140 0.34218 0.34882 0.35332 0.35630 0.36392 0.37085 0.38024 0.38884 0.39140 0.39727 0.40398 0.40573 0.41057 0.41819 0.42220 0.43237 0.44418 0.45421 0.46811 0.47727 0.48520 0.49889 0.51102 0.52043 0.52498 0.55492 0.55960 0.56604 0.57720 0.59936 0.61998 0.62934 0.64605 0.65471 0.66322 0.67512 0.69270 0.72158 0.78255 0.80028 0.81940 0.83440 0.84714 0.84957 0.88766 0.91634 0.93485 0.95372 0.95439 0.97841 0.98838 0.99804 1.00747 1.02943 1.08985 1.09897 1.12329 1.14125 1.16921 1.17278 1.18451 1.19358 1.24037 1.25232 1.29937 1.34160 1.40002 1.42258 1.43871 1.48901 1.69954 6.69737 22.28906 22.46588 22.50917 22.55312 22.59321 22.59985 22.63062 22.64158 22.65787 22.68826 22.72872 22.75037 22.81305 31.54524 41.48919</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="185">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="185">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="185">-18.78287 -13.99820 -9.97936 -9.97170 -9.94266 -9.93740 -9.92805 -9.92765 -9.92494 -9.92371 -9.91801 -9.91761 -9.91263 -9.91209 -9.90976 -0.94688 -0.86563 -0.79844 -0.76557 -0.73885 -0.71945 -0.69690 -0.67963 -0.66045 -0.59903 -0.58398 -0.57101 -0.54991 -0.51071 -0.48170 -0.47250 -0.46613 -0.45007 -0.43391 -0.42853 -0.39420 -0.39355 -0.38602 -0.37942 -0.37173 -0.36506 -0.36175 -0.34585 -0.33318 -0.32901 -0.30497 -0.30292 -0.29629 -0.29146 -0.27687 -0.25180 -0.24554 -0.24053 -0.22799 -0.21205 -0.20319 -0.08823 -0.06563 -0.05192 -0.02804 0.01509 0.03273 0.03957 0.04708 0.05667 0.08813 0.09334 0.10320 0.10812 0.11459 0.12225 0.13179 0.13530 0.14356 0.14755 0.15072 0.16502 0.17519 0.17772 0.18044 0.18590 0.19058 0.20471 0.21354 0.22304 0.22913 0.23961 0.24113 0.26421 0.26792 0.27456 0.28689 0.29399 0.30809 0.31301 0.32162 0.32997 0.34140 0.34218 0.34882 0.35332 0.35630 0.36392 0.37085 0.38024 0.38884 0.39140 0.39727 0.40398 0.40573 0.41057 0.41819 0.42220 0.43237 0.44418 0.45421 0.46811 0.47727 0.48520 0.49889 0.51102 0.52043 0.52498 0.55492 0.55960 0.56604 0.57720 0.59936 0.61998 0.62934 0.64605 0.65471 0.66322 0.67512 0.69270 0.72158 0.78255 0.80028 0.81940 0.83440 0.84714 0.84957 0.88766 0.91634 0.93485 0.95372 0.95439 0.97841 0.98838 0.99804 1.00747 1.02943 1.08985 1.09897 1.12329 1.14125 1.16921 1.17278 1.18451 1.19358 1.24037 1.25232 1.29937 1.34160 1.40002 1.42258 1.43871 1.48901 1.69954 6.69737 22.28906 22.46588 22.50917 22.55312 22.59321 22.59985 22.63062 22.64158 22.65787 22.68826 22.72872 22.75037 22.81305 31.54524 41.48919</array>
                        <matrix cols="185"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="185">-0.00015 0.00002 -0.00020 0.00013 -0.00009 -0.00005 -0.00007 0.00004 0.00010 -0.00008 -0.00010 -0.00016 -0.00007 -0.00001 -0.00008 0.00863 0.00185 0.13195 0.27837 0.03014 0.36896 0.21600 -0.18179 0.19732 0.02088 -0.07338 -0.07191 -0.05346 0.08009 0.03577 0.02705 0.02880 0.02667 -0.02778 0.06104 0.00306 0.00267 -0.03566 0.03401 0.04322 -0.02474 0.04920 -0.01120 0.02439 -0.02554 -0.02347 -0.00257 0.00341 0.01654 0.00323 -0.00063 0.00101 0.00213 -0.00087 0.00327 0.00126 -0.01637 -0.16317 0.02443 -0.03069 0.03608 -0.01872 0.00235 -0.00394 0.03210 0.04808 0.02036 0.00606 0.01192 0.00665 -0.03540 -0.00820 0.01124 -0.04031 -0.00719 0.02598 -0.00711 0.00443 -0.00526 -0.00693 0.00431 -0.05280 0.02663 -0.03942 0.00711 0.01196 0.01277 -0.00125 0.01237 0.00667 -0.01823 -0.00119 -0.06233 -0.01717 -0.05595 0.02832 -0.02076 -0.05370 0.00088 -0.01105 0.00392 0.02641 -0.00829 -0.06784 -0.00365 -0.07212 0.04846 -0.06479 -0.06863 -0.05801 0.02710 -0.00801 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                               delimiter="|"
                               dictRef="x:label"
                               size="185">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="185">1.21379 0.76695 1.34186 1.35108 0.95872 0.54871 0.55167 0.21706 0.03292 0.03631 0.02167 1.13243 0.85936 0.95037 0.93115 1.29459 1.05661 1.06242 0.50658 0.28165 0.35729 1.15980 0.83025 0.89117 0.75900 0.99462 1.09378 0.82255 0.04178 0.13822 0.28420 1.17444 0.81389 0.73527 0.66610 0.89017 0.90329 0.75504 0.07744 0.19553 0.05914 1.17460 0.81387 0.72625 0.80309 0.90073 0.93139 0.68056 0.14723 0.20677 0.16333 1.17430 0.81372 0.74655 0.45471 0.89943 0.90476 0.80235 -0.12224 -0.14798 0.21052 1.17426 0.81421 0.72305 0.63768 0.92038 0.84863 0.90443 0.18877 0.03354 0.16679 1.17423 0.81418 0.72138 0.65883 0.86272 0.89499 0.92997 0.09062 0.16437 0.21914 1.17440 0.81381 0.75453 0.44687 0.90760 0.92288 0.74791 -0.06470 -0.21313 0.21094 1.17433 0.81377 0.75264 0.47051 0.92056 0.91804 0.77423 -0.16618 -0.12340 0.21531 1.17437 0.81402 0.75148 0.56012 0.92710 0.93106 0.76110 0.06421 0.13915 0.25109 1.17437 0.81382 0.76225 0.41470 0.86459 0.93598 0.78139 0.07350 0.04515 0.21929 1.17440 0.81398 0.75584 0.55888 0.93993 0.92872 0.74003 0.06453 0.14882 0.22036 1.17439 0.81398 0.75729 0.54305 0.93759 0.93380 0.73809 0.01324 0.13922 0.22868 1.17439 0.81409 0.75390 0.52659 0.92336 0.93351 0.75768 -0.03541 0.10357 0.24915 1.17443 0.81415 0.76981 0.50561 0.95683 0.87574 0.74721 0.16363 0.14263 0.22242 0.51472 0.23084 0.51327 0.18878 0.51229 0.24213 0.50547 0.25120 0.50770 0.23499 0.51191 0.25405 0.51573 0.24657 0.51175 0.22582 0.51807 0.22928 0.48906 0.16982 0.51393 0.26010 0.51644 0.24329</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.040743 -0.432462 -0.015384 -0.270319 -0.547806 0.263874 -0.411751 -0.530428 0.298891 0.250183 -0.373695 -0.085035 -0.345500 -0.279327 -0.200833 -0.372463 0.254439 0.297948 0.245575 0.243332 0.257312 0.234035 0.237706 0.262432 0.252654 0.341124 0.225974 0.240270</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.48553196e-01 -8.02187825e-01 5.41711239e-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">2.1568 -2.0390 1.3769</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.7979 -87.0976 -111.7728</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4402 7.6776 -1.4175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5752 13.1252 -11.5500 6.4402 7.6776 -1.4175</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.5639 5.1530 56.2370 -24.1891 -21.7120 47.0158 -39.5256 11.8794 30.3605 -10.6446</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3674.0657 -1062.9000 -644.3178 194.8475 289.8076 32.5283 -71.8322 182.0245 -39.1905 -778.3022 -776.2511 -328.4508 -35.9571 92.4994 24.0036</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">-645.1075478</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.551E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.386E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1711102,9.758263,-8.5871527,4.7881344,5.7080745,-1.0538574</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12Br1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8485532 -0.8021878 0.5417112</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="3.2093131"
                        y3="-0.73917429"
                        z3="-2.11332567">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005675 0.000027500 0.000051371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000096594 0.000084114 0.000064166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000042027 -0.000019868 0.000021572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000169023 -0.000086928 0.000022263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000077971 0.000017736 -0.000110894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000067464 0.000005895 -0.000021689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008918 0.000052425 -0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010799 0.000005191 0.000005043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016165 0.000047322 0.000021059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000089170 0.000046917 0.000009338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000050077 0.000000410 0.000009806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000081699 -0.000022464 0.000020710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023676 0.000018528 -0.000005930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003251 -0.000049713 -0.000035318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022970 -0.000015640 0.000026840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000039577 0.000099749 -0.000047438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027487 0.000000467 -0.000021771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000049825 -0.000024007 0.000036676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002862 -0.000026628 -0.000006511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008836 -0.000026451 0.000009801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000041819 -0.000022122 0.000004084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013415 -0.000018955 -0.000018901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000044080 -0.000010738 0.000004175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020383 -0.000016302 0.000007232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011135 0.000031851 0.000002555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000038290 -0.000092105 -0.000052376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000019176 0.000010445 -0.000012113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003486 -0.000016628 0.000018199</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.25912205"
                        y3="-1.85842775"
                        z3="1.50376462"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.26032282"
                        y3="0.70601872"
                        z3="-0.18433455"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.37576698"
                        y3="-1.26725024"
                        z3="0.13581427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.86166451"
                        y3="-0.92437387"
                        z3="-0.087915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.44579552"
                        y3="-0.06614752"
                        z3="0.09447621"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.27946224"
                        y3="0.34513225"
                        z3="0.65093921"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.43182025"
                        y3="1.55465048"
                        z3="0.22114097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.94388824"
                        y3="1.2472769"
                        z3="0.13496565"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97808681"
                        y3="-0.29188299"
                        z3="0.00409402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.03230528"
                        y3="2.3540284"
                        z3="0.06143105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.88036844"
                        y3="0.83877371"
                        z3="-0.07948291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.34057779"
                        y3="2.16428097"
                        z3="-0.04884339"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.57793628"
                        y3="-1.59499792"
                        z3="-0.00260687"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96418801"
                        y3="-1.72160727"
                        z3="-0.1104408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.76757025"
                        y3="-0.54151578"
                        z3="-0.2029342"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.06461295"
                        y3="-2.01912523"
                        z3="-0.61724242"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.49934633"
                        y3="-1.78699673"
                        z3="0.1660778"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.3550767"
                        y3="0.54570748"
                        z3="0.50749664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.11120209"
                        y3="0.13430809"
                        z3="1.72745919"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.77766116"
                        y3="1.90825061"
                        z3="-0.7711321"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5958221"
                        y3="2.39332903"
                        z3="0.92384962"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.44182262"
                        y3="3.3710272"
                        z3="0.09181664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.04245011"
                        y3="3.00128854"
                        z3="-0.10968161"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.95372805"
                        y3="-2.48702353"
                        z3="0.10028068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.63781084"
                        y3="-2.77699227"
                        z3="1.4881664"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.44419139"
                        y3="-2.70531707"
                        z3="-0.11608893"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.85817301"
                        y3="-0.61983894"
                        z3="-0.2894445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.0491999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190562</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12BrNO)]</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="3.20931"
                        y3="-0.73917"
                        z3="-2.11333"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.25912"
                        y3="-1.85843"
                        z3="1.50377"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.26032"
                        y3="0.70602"
                        z3="-0.18434"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.37577"
                        y3="-1.26725"
                        z3="0.13581"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.86167"
                        y3="-0.92437"
                        z3="-0.08792"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4458"
                        y3="-0.06615"
                        z3="0.09448"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.27946"
                        y3="0.34513"
                        z3="0.65094"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.43182"
                        y3="1.55465"
                        z3="0.22114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.94389"
                        y3="1.24728"
                        z3="0.13497"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97809"
                        y3="-0.29188"
                        z3="0.00409"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.03231"
                        y3="2.35403"
                        z3="0.06143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.88037"
                        y3="0.83877"
                        z3="-0.07948"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.34058"
                        y3="2.16428"
                        z3="-0.04884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.57794"
                        y3="-1.5950"
                        z3="-0.00261"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96419"
                        y3="-1.72161"
                        z3="-0.11044"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.76757"
                        y3="-0.54152"
                        z3="-0.20293"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.06461"
                        y3="-2.01912"
                        z3="-0.61724"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.49935"
                        y3="-1.7870"
                        z3="0.16608"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.35508"
                        y3="0.54571"
                        z3="0.5075"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.1112"
                        y3="0.13431"
                        z3="1.72746"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.77766"
                        y3="1.90825"
                        z3="-0.77113"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.59582"
                        y3="2.39333"
                        z3="0.92385"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.44182"
                        y3="3.37103"
                        z3="0.09182"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.04245"
                        y3="3.00129"
                        z3="-0.10968"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.95373"
                        y3="-2.48702"
                        z3="0.10028"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.63781"
                        y3="-2.77699"
                        z3="1.48817"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.44419"
                        y3="-2.70532"
                        z3="-0.11609"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.85817"
                        y3="-0.61984"
                        z3="-0.28944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 Br 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.0491999999998</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/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15958.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=000190562-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000190562</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000183 0.000068 0.028442 0.006256</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">-3.595933e-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">1024.4858100948</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">427</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.209313"
                                 y3="-0.739174"
                                 z3="-2.113326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.259122"
                                 y3="-1.858428"
                                 z3="1.503765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.260323"
                                 y3="0.706019"
                                 z3="-0.184335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.375767"
                                 y3="-1.26725"
                                 z3="0.135814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.861665"
                                 y3="-0.924374"
                                 z3="-0.087915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.445796"
                                 y3="-0.066148"
                                 z3="0.094476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.279462"
                                 y3="0.345132"
                                 z3="0.650939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.43182"
                                 y3="1.55465"
                                 z3="0.221141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.943888"
                                 y3="1.247277"
                                 z3="0.134966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.978087"
                                 y3="-0.291883"
                                 z3="0.004094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.032305"
                                 y3="2.354028"
                                 z3="0.061431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.880368"
                                 y3="0.838774"
                                 z3="-0.079483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.340578"
                                 y3="2.164281"
                                 z3="-0.048843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.577936"
                                 y3="-1.594998"
                                 z3="-0.002607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.964188"
                                 y3="-1.721607"
                                 z3="-0.110441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.76757"
                                 y3="-0.541516"
                                 z3="-0.202934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.064613"
                                 y3="-2.019125"
                                 z3="-0.617242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.499346"
                                 y3="-1.786997"
                                 z3="0.166078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.355077"
                                 y3="0.545707"
                                 z3="0.507497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.111202"
                                 y3="0.134308"
                                 z3="1.727459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.777661"
                                 y3="1.908251"
                                 z3="-0.771132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.595822"
                                 y3="2.393329"
                                 z3="0.92385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.441823"
                                 y3="3.371027"
                                 z3="0.091817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.04245"
                                 y3="3.001289"
                                 z3="-0.109682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.953728"
                                 y3="-2.487024"
                                 z3="0.100281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.637811"
                                 y3="-2.776992"
                                 z3="1.488166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.444191"
                                 y3="-2.705317"
                                 z3="-0.116089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.858173"
                                 y3="-0.619839"
                                 z3="-0.289444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.0491999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.259028 0.000000 6.904041 5.463648 0.000000 2.949472 1.494787 5.048724 0.000000 2.063358 2.444186 6.336104 1.541269 0.000000 3.600608 2.420715 3.795958 1.519606 2.570261 0.000000 2.970152 3.108820 6.602780 2.547388 1.527123 2.916927 0.000000 3.363905 3.830071 5.769322 3.014241 2.534925 2.566578 1.538232 0.000000 3.759382 3.408575 4.250918 2.551346 2.905790 1.405283 2.556365 1.521790 0.000000 4.713582 3.115795 2.497982 2.551337 3.892583 1.444496 4.353265 3.883846 2.465792 0.000000 4.938709 4.618462 3.690221 3.863169 4.333071 2.455467 3.863575 2.534203 1.435719 2.832847 0.000000 5.703621 4.431475 1.390285 3.883826 5.059213 2.502036 5.234601 4.381532 2.861693 1.448959 2.444211 0.000000 5.778724 5.034999 2.414603 4.380415 5.215378 2.861204 5.014356 3.830865 2.468495 2.483333 1.390314 1.431531 0.000000 5.301445 3.222957 2.856244 2.975053 4.490776 2.538168 5.271199 5.103772 3.802243 1.434563 4.265183 2.453695 3.767049 0.000000 6.564209 4.523354 2.446737 4.370617 5.880191 3.796120 6.620746 6.321448 4.914016 2.449862 5.061552 2.780499 4.211891 1.396192 0.000000 7.236405 5.469434 1.346844 5.205320 6.641277 4.250515 7.153734 6.557910 5.050920 2.808272 4.784675 2.341361 3.638045 2.438125 1.430592 0.000000 2.911405 2.135961 5.130194 1.108705 2.169807 2.168778 3.479016 3.917143 3.354068 2.746279 4.544307 4.138802 4.858900 2.746038 4.071437 5.070007 0.000000 2.525418 2.610194 7.213255 2.186468 1.102392 3.505797 2.197593 3.508454 3.967134 4.723242 5.401797 5.991352 6.251692 5.083710 6.469777 7.382104 2.568151 0.000000 3.135667 4.044422 7.648441 3.507314 2.178516 3.978370 1.103519 2.190635 3.502455 5.421956 4.706948 6.269865 5.947250 6.327991 7.687275 8.225823 4.320944 2.508057 0.000000 3.940079 2.729695 6.676686 2.740335 2.116284 3.132284 1.109799 2.178973 2.910667 4.458016 4.145167 5.355099 5.205227 5.288822 6.613067 7.176396 3.784630 2.505989 1.790190 0.000000 2.999445 4.654996 6.184411 3.587710 2.915065 3.175708 2.171965 1.108713 2.149564 4.421222 2.903250 4.829016 4.188931 5.642217 6.825043 7.011723 4.287482 3.879955 2.445334 3.082382 0.000000 4.406062 4.494497 6.194314 3.938194 3.478720 3.370386 2.176455 1.106381 2.159782 4.563895 2.704983 4.843511 4.061261 5.846822 6.994009 7.097585 4.918264 4.343466 2.584963 2.452464 1.772380 0.000000 5.423597 5.478027 4.569947 4.731575 4.933397 3.437178 4.185792 2.697413 2.182715 3.929472 1.096775 3.440090 2.157075 5.361879 6.129987 5.754464 5.472145 5.996597 4.844459 4.503028 2.887998 2.507565 0.000000 6.751790 6.092654 2.599433 5.474021 6.281851 3.955024 5.996371 4.713947 3.471977 3.462773 2.180100 2.168791 1.094033 4.620941 4.812000 3.941599 5.925877 7.329067 6.880345 6.176957 4.986554 4.790759 2.519706 0.000000 5.028513 2.694737 3.949292 2.629764 4.127289 2.796309 5.122912 5.273677 4.188932 2.197382 4.940603 3.457153 4.669746 1.093587 2.161531 3.434334 2.192594 4.508241 6.127536 5.103209 5.831043 6.090601 6.021993 5.599195 0.000000 4.426405 0.993684 6.238617 2.043733 2.722874 3.272911 3.625414 4.582458 4.302025 3.901430 5.562426 5.282885 5.970710 3.736381 4.984754 6.088950 2.309905 2.488638 4.402905 3.271668 5.324959 5.288521 6.417033 7.034627 2.954045 0.000000 7.219681 5.046018 3.416969 5.036218 6.552585 4.705481 7.423010 7.265573 5.911114 3.452648 6.141214 3.873947 5.304969 2.174533 1.094587 2.189555 4.588173 7.009682 8.472697 7.378029 7.773386 7.972416 7.215697 5.876246 2.509357 5.329683 0.000000 8.271948 6.493920 2.078959 6.281878 7.728470 5.346593 8.248430 7.624506 6.109841 3.904970 5.734437 3.322493 4.492515 3.434118 2.198434 1.096829 6.094657 8.450910 9.320815 8.255154 8.057867 8.131009 6.645474 4.590553 4.345452 7.071847 2.525592 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12BrNO</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="2.818302"
                                 y3="-0.509456"
                                 z3="-1.121385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.281228"
                                 y3="-1.363848"
                                 z3="2.191105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.000865"
                                 y3="0.468537"
                                 z3="-0.665028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.620911"
                                 y3="-0.941511"
                                 z3="0.798038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.089176"
                                 y3="-0.472897"
                                 z3="0.808508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.375337"
                                 y3="0.138384"
                                 z3="0.41007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.247828"
                                 y3="0.917234"
                                 z3="1.420449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.408881"
                                 y3="1.965059"
                                 z3="0.669192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.00233"
                                 y3="1.492017"
                                 z3="0.352079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.729706"
                                 y3="-0.247837"
                                 z3="0.0890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.966624"
                                 y3="2.476754"
                                 z3="-0.050063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.684828"
                                 y3="0.760199"
                                 z3="-0.324627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.270102"
                                 y3="2.128957"
                                 z3="-0.386151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.20966"
                                 y3="-1.5979"
                                 z3="0.15932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.531744"
                                 y3="-1.884551"
                                 z3="-0.186046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.392468"
                                 y3="-0.818324"
                                 z3="-0.597028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.527729"
                                 y3="-1.811563"
                                 z3="0.117191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.730371"
                                 y3="-1.223309"
                                 z3="1.299445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.310802"
                                 y3="1.211829"
                                 z3="1.452917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.885436"
                                 y3="0.827594"
                                 z3="2.465575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.91642"
                                 y3="2.225144"
                                 z3="-0.2816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.361452"
                                 y3="2.898618"
                                 z3="1.261051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.654327"
                                 y3="3.527312"
                                 z3="-0.091452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.010503"
                                 y3="2.871695"
                                 z3="-0.697688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.549089"
                                 y3="-2.397874"
                                 z3="0.505181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.727822"
                                 y3="-2.231228"
                                 z3="2.379824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.920485"
                                 y3="-2.906682"
                                 z3="-0.138612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.433961"
                                 y3="-1.023062"
                                 z3="-0.873448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.0491999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7399849 0.2564084 0.2357079</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7140 NPrTT= 36135 LenC2= 6727 LenP2D= 23032.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 185 RedAO= T EigKep= 3.72D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-644.904624559258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.938255034930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033630475672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.081825211734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143570176804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.096916996916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015091785183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.106367625293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009450628376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107458093603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001090468311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107582649222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124555618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107601402284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018753062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107602680161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001277877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107602803742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107602837956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107602838956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107602839066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107602839080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.107602839094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-645.107602839</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">6.330402696672e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.544702852206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.242069169605e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=151355755.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123805 IEndB=      123805 NGot=   939524096 MDV=   791385677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   791385677 LenY=   791351011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523627 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=151240423.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 0 Test12= 8.30D-15 1.15D-09 XBig12= 4.33D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 85 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.30D-15 1.15D-09 XBig12= 1.36D+02 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.30D-15 1.15D-09 XBig12= 5.96D-01 6.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.30D-15 1.15D-09 XBig12= 2.39D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.30D-15 1.15D-09 XBig12= 3.41D-08 1.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.30D-15 1.15D-09 XBig12= 3.32D-12 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.30D-15 1.15D-09 XBig12= 1.53D-15 3.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 413 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 165.24 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">206.983 21.556 172.881 12.427 -4.006 115.849</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">375.526 53.309 369.054 30.015 -18.421 217.612</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">PT1810.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T09:50:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.78287 -13.99820 -9.97937 -9.97171 -9.94266 -9.93740 -9.92805 -9.92765 -9.92494 -9.92371 -9.91801 -9.91761 -9.91264 -9.91210 -9.90976 -0.94688 -0.86562 -0.79845 -0.76558 -0.73884 -0.71946 -0.69690 -0.67963 -0.66045 -0.59903 -0.58398 -0.57101 -0.54991 -0.51071 -0.48170 -0.47250 -0.46613 -0.45007 -0.43391 -0.42854 -0.39420 -0.39356 -0.38602 -0.37942 -0.37173 -0.36505 -0.36175 -0.34585 -0.33318 -0.32901 -0.30497 -0.30292 -0.29629 -0.29147 -0.27687 -0.25180 -0.24555 -0.24054 -0.22799 -0.21205 -0.20318</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.08823 -0.06564 -0.05192 -0.02805 0.01506 0.03264 0.03953 0.04703 0.05666 0.08810 0.09333 0.10319 0.10812 0.11458 0.12223 0.13178 0.13528 0.14355 0.14754 0.15072 0.16501 0.17519 0.17771 0.18043 0.18588 0.19058 0.20471 0.21354 0.22304 0.22913 0.23961 0.24113 0.26423 0.26785 0.27456 0.28690 0.29398 0.30811 0.31302 0.32162 0.32995 0.34138 0.34218 0.34881 0.35330 0.35628 0.36390 0.37085 0.38027 0.38884 0.39140 0.39730 0.40399 0.40570 0.41058 0.41819 0.42215 0.43232 0.44420 0.45420 0.46813 0.47724 0.48523 0.49889 0.51099 0.52038 0.52497 0.55491 0.55955 0.56604 0.57721 0.59937 0.62000 0.62934 0.64605 0.65473 0.66319 0.67512 0.69268 0.72159 0.78255 0.80031 0.81940 0.83441 0.84712 0.84955 0.88767 0.91633 0.93484 0.95374 0.95438 0.97841 0.98839 0.99804 1.00747 1.02946 1.08985 1.09897 1.12331 1.14124 1.16920 1.17278 1.18450 1.19359 1.24035 1.25232 1.29936 1.34161 1.40002 1.42257 1.43872 1.48904 1.69953 6.69732 22.28905 22.46588 22.50917 22.55312 22.59321 22.59984 22.63062 22.64157 22.65787 22.68825 22.72872 22.75037 22.81305 31.54524 41.48919</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.040709 -0.432438 -0.015385 -0.270350 -0.547839 0.263707 -0.411736 -0.530371 0.298664 0.250337 -0.373644 -0.084993 -0.345559 -0.279251 -0.200767 -0.372524 0.254489 0.297934 0.245577 0.243329 0.257312 0.234033 0.237713 0.262452 0.252660 0.341127 0.225959 0.240272</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.040709 -0.091311 -0.015385 -0.015861 -0.249905 0.263707 0.077171 -0.039026 0.298664 0.250337 -0.135931 -0.084993 -0.083107 -0.026591 0.025193 -0.132252</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">7.85106887e-01 -6.31771265e-01 8.01273228e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06982953e+02 2.15559944e+01 1.72881489e+02 1.24267118e+01 -4.00644142e+00 1.15849287e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.7635 -1.8092 -0.0005 0.0003 0.0006 12.0404 41.0061 63.4858 110.6408</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">40.9925 63.4555 110.6357 138.7513 168.1109 185.1805 218.8804 270.7147 284.3275 302.1953 308.1569 364.2040 391.4385 419.1624 461.6333 483.7076 499.2435 528.5254 547.8564 567.1911 626.5586 665.5607 674.9517 699.9627 751.8731 780.1234 825.6730 841.4511 846.2890 862.4562 889.7032 915.9766 934.6996 957.7557 978.2057 986.6988 990.2086 1016.3622 1041.7965 1062.0292 1120.3820 1140.8904 1154.1556 1159.8798 1181.3222 1195.3390 1210.0449 1233.6557 1236.6421 1249.0583 1291.3929 1320.4822 1322.5397 1353.6056 1357.3856 1369.9799 1386.8560 1395.8923 1423.3206 1442.6518 1452.6077 1473.5583 1497.0772 1562.7232 1590.0972 1623.0327 2977.8595 2984.0548 2987.1306 3033.8156 3065.5629 3073.4362 3122.5467 3124.1882 3148.1395 3168.3624 3170.8811 3521.9092</array>
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                        z3="-0.184335"/>
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                        z3="0.650939"/>
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                        y3="1.55465"
                        z3="0.221141"/>
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                        y3="1.247277"
                        z3="0.134966"/>
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                        z3="0.004094"/>
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                        id="a11"
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                        y3="2.354028"
                        z3="0.061431"/>
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                        id="a12"
                        x3="-1.880368"
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                        z3="-0.079483"/>
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                        id="a13"
                        x3="-1.340578"
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                        z3="-0.048843"/>
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                        id="a14"
                        x3="-1.577936"
                        y3="-1.594998"
                        z3="-0.002607"/>
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                        id="a15"
                        x3="-2.964188"
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                        id="a16"
                        x3="-3.76757"
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                        z3="-0.202934"/>
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                        x3="1.064613"
                        y3="-2.019125"
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                        y3="-1.786997"
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                        y3="0.545707"
                        z3="0.507497"/>
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                        x3="3.111202"
                        y3="0.134308"
                        z3="1.727459"/>
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                        id="a21"
                        x3="2.777661"
                        y3="1.908251"
                        z3="-0.771132"/>
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                        id="a22"
                        x3="2.595822"
                        y3="2.393329"
                        z3="0.92385"/>
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                        id="a23"
                        x3="0.441823"
                        y3="3.371027"
                        z3="0.091817"/>
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                        id="a24"
                        x3="-2.04245"
                        y3="3.001289"
                        z3="-0.109682"/>
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                        id="a25"
                        x3="-0.953728"
                        y3="-2.487024"
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                        id="a26"
                        x3="1.637811"
                        y3="-2.776992"
                        z3="1.488166"/>
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                        y3="-2.705317"
                        z3="-0.116089"/>
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                        id="a28"
                        x3="-4.858173"
                        y3="-0.619839"
                        z3="-0.289444"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a26" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.0491999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12BrNO/c14-10-5-3-8-4-6-11-9(2-1-7-15-11)12(8)13(10)16/h1-2,4,6-7,10,13,16H,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,8,11,7,13,16,9,10,5,12,6,4,1,3,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:28BrON2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s7;s6s8;s6;s9;s3s10;s11s12;s10;s14;s3s15;s4;s5;s7;s7;s8;s8;s11;s13;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
