<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.58151"
                        y3="-0.23775"
                        z3="-0.53059"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.68797"
                        y3="0.86175"
                        z3="0.31049"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.02395"
                        y3="-1.23226"
                        z3="-0.39227"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2068"
                        y3="1.43959"
                        z3="-0.91663"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.90877"
                        y3="1.5368"
                        z3="1.57324"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.32746"
                        y3="-0.73957"
                        z3="0.49919"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.62363"
                        y3="-1.46421"
                        z3="-0.76827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4611"
                        y3="-0.85725"
                        z3="1.45902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.97695"
                        y3="-1.04129"
                        z3="-1.36632"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.80881"
                        y3="-0.48059"
                        z3="0.82029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.00596"
                        y3="0.55479"
                        z3="0.08845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76573"
                        y3="0.02466"
                        z3="1.13425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60478"
                        y3="0.85952"
                        z3="-1.13812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.13335"
                        y3="-0.21474"
                        z3="0.95572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96993"
                        y3="0.62622"
                        z3="-1.32955"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.71558"
                        y3="0.08908"
                        z3="-0.2766"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.80227"
                        y3="-1.31163"
                        z3="-1.49879"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.64198"
                        y3="-2.55478"
                        z3="-0.53162"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.49193"
                        y3="-1.91541"
                        z3="1.80917"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.26075"
                        y3="-0.22718"
                        z3="2.35767"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3005"
                        y3="-1.6986"
                        z3="-2.1915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97244"
                        y3="0.01593"
                        z3="-1.69965"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.88366"
                        y3="0.59797"
                        z3="0.5934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.66797"
                        y3="-0.79037"
                        z3="1.44201"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.30106"
                        y3="-0.20428"
                        z3="2.09926"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00594"
                        y3="1.28831"
                        z3="-1.95289"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.72776"
                        y3="-0.62919"
                        z3="1.77178"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.43864"
                        y3="0.86535"
                        z3="-2.28566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C10H12BrNO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.0808999999999</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/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:28BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s2;s11;s11;s12;s13;s1s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9759.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=000253128.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253128</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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">16 4 5 6 11 9 10 7 8 9 17 18 10 19 20 21 22 23 24 12 13 14 25 15 26 16 27 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.9113 1.4522 1.4488 1.7346 1.7358 1.4427 1.4428 1.4897 1.4901 1.5388 1.1098 1.1161 1.5382 1.115 1.1157 1.1035 1.1085 1.1047 1.1048 1.3971 1.3985 1.3998 1.0953 1.3981 1.0983 1.3964 1.0913 1.3976 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">4 4 4 5 5 6 9 2 2 7 6 6 6 9 9 17 6 6 6 10 10 19 3 3 3 7 7 21 3 3 3 8 8 23 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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="52">5 6 11 6 11 11 10 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">119.7787 109.1196 108.1152 106.2091 110.0365 102.1483 112.9693 115.4542 115.0537 111.0011 111.8274 110.2454 107.3472 110.9336 109.6629 106.6238 112.3187 107.3535 109.7328 109.7885 110.7026 106.7366 109.8439 102.312 109.4025 112.6303 112.0483 110.1475 110.6129 109.0227 102.1748 112.564 112.272 109.6722 120.1352 119.4399 120.4192 120.0472 120.539 119.4135 120.1194 120.1468 119.7328 118.8612 120.1125 121.0261 118.8118 120.1819 121.0059 119.1515 119.1092 121.7393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 4 5 5 11 11 4 4 5 5 6 6 10 10 10 9 9 9 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 13 13 2 2 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 8 7 8 7 8 12 13 12 13 12 13 7 21 22 8 23 24 9 17 18 9 17 18 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-30.219 101.1297 -160.6237 -29.2749 84.064 -144.5872 -178.4618 0.6738 -45.9669 133.1687 66.5179 -114.3465 -58.9223 -178.755 64.46 57.7028 -66.583 177.3985 80.9691 -42.9449 -158.709 -52.2736 -176.1875 68.0484 -82.5245 156.6986 41.0648 50.9184 -69.8586 174.5076 55.7074 169.039 -66.1093 179.2341 -67.4343 57.4174 -63.2523 50.0793 174.931 -53.0509 69.1842 -166.475 66.313 -171.4519 -47.1111 -176.0968 -53.8617 70.4791 179.6202 -0.1886 0.4932 -179.3156 -179.5825 0.0697 -0.4494 179.2028 -0.2021 179.9758 179.6089 -0.2132 0.1153 179.8868 -179.5382 0.2332 179.8777 -0.1333 -0.3019 179.6871 -179.8344 0.1765 0.3961 -179.593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</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= 7626 NPrTT= 37757 LenC2= 7067 LenP2D= 23123.</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= 193 RedAO= T EigKep= 7.36D-04 NBF= 193</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 163</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">0.00502 0.00590 0.00630 0.01129 0.01214 0.01754 0.01839 0.02106 0.02111 0.02112 0.02117 0.02118 0.02126 0.02129 0.02131 0.03009 0.03913 0.04790 0.05012 0.05352 0.05630 0.06064 0.06227 0.09042 0.09121 0.09341 0.09658 0.10104 0.10638 0.10781 0.11592 0.11869 0.12447 0.12496 0.13459 0.15057 0.15736 0.15960 0.16000 0.16001 0.16008 0.17496 0.17803 0.18202 0.18610 0.21803 0.22003 0.23327 0.24675 0.25000 0.25013 0.25475 0.27570 0.28903 0.32035 0.32054 0.32226 0.32461 0.32694 0.32735 0.32945 0.33185 0.33239 0.33512 0.33877 0.34214 0.34658 0.34666 0.37940 0.39103 0.41882 0.42142 0.45094 0.45845 0.45969 0.46108 0.47069 0.94532</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29765818D-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">0.00231190 0.00000202 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000075 0.00000075</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">3.69949 3.10116 3.08047 3.64247 3.56092 2.78651 2.78561 2.83142 2.82833 2.91865 2.08939 2.09295 2.91316 2.09262 2.08803 2.08334 2.09556 2.10060 2.08310 2.65404 2.65196 2.66965 2.06700 2.67213 2.06945 2.67143 2.06587 2.66745 2.06579 2.11121 1.99657 1.85213 1.82399 1.91223 1.73002 1.91938 1.93489 1.92171 1.97217 1.98904 1.90626 1.82907 1.93873 1.91420 1.88067 1.98705 1.82968 1.88687 1.92253 1.93956 1.89303 1.92603 1.84120 1.92482 1.93291 1.92239 1.91509 1.93646 1.91984 1.84162 1.92470 1.93493 1.90452 2.07430 2.05061 2.15753 2.06094 2.11160 2.11064 2.06240 2.09775 2.12288 2.07826 2.10001 2.10492 2.07699 2.09995 2.10624 2.07630 2.07672 2.13016 -0.48633 1.70900 -2.83377 -0.63843 1.47598 -2.61187 -3.02780 0.07394 -0.72138 2.38036 1.18182 -1.99962 -1.06166 3.13299 1.06624 1.05977 -1.07465 -3.12661 1.39936 -0.78015 -2.79114 -0.76747 -2.94699 1.32521 -1.41520 2.76576 0.74905 0.75883 -1.34339 2.92309 0.92217 2.95437 -1.20716 3.08427 -1.16672 0.95493 -1.12186 0.91033 3.03199 -0.91030 1.22129 -2.95066 1.13895 -3.01264 -0.90141 -3.04583 -0.91423 1.19700 3.11313 -0.02375 0.01399 -3.12288 -3.11275 0.00993 -0.01308 3.10960 -0.00377 3.13905 3.13311 -0.00725 0.00196 3.13971 -3.12043 0.01733 3.13986 -0.00682 -0.00297 3.13353 -3.13893 0.00775 0.00651 -3.12999</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00001 -0.00012 0.00012 0.00000 0.00020 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00001 0.00004 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">-0.00007 -0.00020 0.00009 0.00054 0.00130 0.00002 -0.00007 -0.00016 -0.00022 0.00004 0.00006 0.00001 0.00006 0.00000 0.00012 0.00000 -0.00002 -0.00002 0.00001 -0.00014 -0.00016 0.00006 -0.00001 0.00010 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00016 -0.00020 -0.00007 0.00004 0.00009 -0.00006 0.00016 -0.00029 -0.00014 0.00027 0.00010 0.00017 0.00022 -0.00014 -0.00016 -0.00019 0.00020 0.00014 0.00009 -0.00005 -0.00019 -0.00019 -0.00011 0.00006 -0.00006 0.00011 -0.00006 0.00007 -0.00007 -0.00007 0.00006 -0.00002 -0.00003 0.00013 -0.00010 -0.00028 0.00038 -0.00021 0.00012 0.00009 -0.00022 0.00016 0.00006 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00003 -0.00006 -0.00003 0.00009 0.00157 0.00159 0.00148 0.00150 0.00139 0.00141 0.00030 0.00028 0.00052 0.00050 0.00056 0.00055 -0.00011 -0.00022 -0.00030 -0.00005 0.00006 -0.00009 0.00036 0.00033 0.00037 0.00058 0.00055 0.00058 -0.00040 -0.00055 -0.00044 -0.00071 -0.00086 -0.00074 -0.00028 -0.00021 -0.00009 -0.00008 -0.00001 0.00011 -0.00051 -0.00044 -0.00032 0.00055 0.00041 0.00054 0.00083 0.00068 0.00082 0.00043 0.00029 0.00042 0.00010 0.00007 0.00013 0.00011 -0.00013 -0.00013 -0.00015 -0.00016 -0.00002 -0.00006 0.00001 -0.00003 0.00007 0.00012 0.00007 0.00013 -0.00008 -0.00006 -0.00004 -0.00002 0.00005 0.00003 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00007 -0.00014 0.00007 0.00023 0.00031 -0.00003 -0.00001 0.00005 0.00010 -0.00011 -0.00007 0.00004 -0.00005 0.00004 -0.00009 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00008 -0.00040 0.00002 0.00036 -0.00021 0.00015 -0.00006 -0.00034 -0.00012 -0.00018 -0.00016 -0.00027 -0.00009 0.00017 0.00025 0.00010 -0.00003 -0.00003 -0.00012 0.00004 0.00013 -0.00001 -0.00009 -0.00006 0.00014 -0.00012 0.00008 0.00004 0.00005 0.00003 0.00004 -0.00001 -0.00003 -0.00007 0.00005 -0.00011 0.00006 -0.00005 0.00010 -0.00004 -0.00003 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00122 0.00066 0.00112 0.00055 0.00118 0.00062 0.00021 0.00037 0.00019 0.00034 0.00058 0.00074 -0.00024 -0.00001 -0.00010 -0.00010 -0.00013 -0.00009 -0.00117 -0.00106 -0.00101 -0.00061 -0.00050 -0.00045 0.00095 0.00093 0.00101 0.00028 0.00026 0.00034 0.00063 0.00044 0.00046 0.00029 0.00009 0.00012 0.00067 0.00048 0.00050 0.00004 0.00010 -0.00001 0.00002 0.00008 -0.00003 0.00012 0.00018 0.00007 -0.00005 0.00020 -0.00021 0.00004 0.00006 -0.00019 0.00022 -0.00002 0.00009 0.00021 -0.00016 -0.00003 -0.00011 -0.00027 0.00014 -0.00002 0.00009 0.00001 -0.00004 -0.00011 -0.00008 0.00000 0.00008 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00000 -0.00034 0.00016 0.00077 0.00161 -0.00001 -0.00008 -0.00010 -0.00012 -0.00007 -0.00001 0.00005 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00019 -0.00014 0.00011 -0.00002 0.00011 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00025 -0.00060 -0.00005 0.00040 -0.00011 0.00010 0.00009 -0.00064 -0.00026 0.00009 -0.00006 -0.00010 0.00013 0.00003 0.00009 -0.00010 0.00017 0.00012 -0.00003 0.00000 -0.00006 -0.00020 -0.00020 0.00000 0.00008 -0.00001 0.00002 0.00011 -0.00002 -0.00003 0.00009 -0.00003 -0.00006 0.00006 -0.00005 -0.00038 0.00044 -0.00026 0.00021 0.00005 -0.00025 0.00019 0.00005 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00280 0.00226 0.00260 0.00206 0.00257 0.00203 0.00051 0.00065 0.00070 0.00085 0.00115 0.00129 -0.00035 -0.00024 -0.00040 -0.00015 -0.00007 -0.00018 -0.00080 -0.00073 -0.00064 -0.00003 0.00004 0.00013 0.00055 0.00038 0.00057 -0.00042 -0.00059 -0.00040 0.00035 0.00023 0.00037 0.00021 0.00008 0.00023 0.00017 0.00004 0.00019 0.00059 0.00051 0.00053 0.00085 0.00077 0.00078 0.00055 0.00047 0.00049 0.00005 0.00027 -0.00008 0.00014 -0.00007 -0.00032 0.00007 -0.00018 0.00007 0.00015 -0.00015 -0.00007 -0.00004 -0.00014 0.00021 0.00011 0.00001 -0.00005 -0.00008 -0.00013 -0.00002 0.00003 0.00008 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">3.69949 3.10083 3.08064 3.64324 3.56253 2.78650 2.78553 2.83131 2.82821 2.91857 2.08938 2.09300 2.91317 2.09267 2.08806 2.08331 2.09555 2.10056 2.08311 2.65386 2.65181 2.66976 2.06697 2.67224 2.06943 2.67143 2.06587 2.66744 2.06579 2.11146 1.99597 1.85208 1.82439 1.91212 1.73012 1.91947 1.93425 1.92145 1.97225 1.98898 1.90617 1.82920 1.93876 1.91429 1.88057 1.98722 1.82980 1.88683 1.92253 1.93950 1.89282 1.92584 1.84120 1.92490 1.93290 1.92241 1.91520 1.93643 1.91981 1.84172 1.92466 1.93487 1.90458 2.07426 2.05022 2.15797 2.06068 2.11181 2.11069 2.06214 2.09795 2.12293 2.07828 2.10002 2.10488 2.07700 2.09995 2.10624 2.07627 2.07670 2.13020 -0.48354 1.71125 -2.83117 -0.63638 1.47855 -2.60984 -3.02729 0.07459 -0.72067 2.38120 1.18297 -1.99834 -1.06201 3.13275 1.06584 1.05962 -1.07472 -3.12679 1.39856 -0.78088 -2.79178 -0.76751 -2.94694 1.32534 -1.41465 2.76615 0.74962 0.75841 -1.34398 2.92269 0.92252 2.95459 -1.20679 3.08447 -1.16665 0.95516 -1.12170 0.91037 3.03218 -0.90971 1.22180 -2.95013 1.13979 -3.01188 -0.90063 -3.04528 -0.91376 1.19749 3.11318 -0.02348 0.01391 -3.12274 -3.11282 0.00961 -0.01301 3.10941 -0.00370 3.13921 3.13296 -0.00732 0.00191 3.13957 -3.12022 0.01743 3.13987 -0.00687 -0.00305 3.13340 -3.13895 0.00779 0.00659 -3.12986</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000198 0.000026 0.006872 0.002312</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">-3.651141e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">16 4 5 6 11 9 10 7 8 9 17 18 10 19 20 21 22 23 24 12 13 14 25 15 26 16 27 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.9577 1.6411 1.6301 1.9275 1.8844 1.4746 1.4741 1.4983 1.4967 1.5445 1.1057 1.1075 1.5416 1.1074 1.1049 1.1025 1.1089 1.1116 1.1023 1.4045 1.4034 1.4127 1.0938 1.414 1.0951 1.4137 1.0932 1.4116 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">4 4 4 5 5 6 9 2 2 7 6 6 6 9 9 17 6 6 6 10 10 19 3 3 3 7 7 21 3 3 3 8 8 23 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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="52">5 6 11 6 11 11 10 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">120.9634 114.3953 106.1194 104.5072 109.5629 99.1229 109.9724 110.8609 110.1061 112.9968 113.9637 109.2207 104.7982 111.081 109.6756 107.7543 113.8495 104.8332 108.1095 110.153 111.1287 108.4625 110.3537 105.4931 110.2843 110.7476 110.1447 109.7265 110.9508 109.9988 105.5173 110.2769 110.8632 109.1207 118.8488 117.4912 123.6176 118.0831 120.9855 120.9308 118.1666 120.1924 121.6319 119.0755 120.3217 120.6028 119.0027 120.3184 120.6785 118.9632 118.9872 122.0489</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 4 5 5 11 11 4 4 5 5 6 6 10 10 10 9 9 9 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 13 13 2 2 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">7 8 7 8 7 8 12 13 12 13 12 13 7 21 22 8 23 24 9 17 18 9 17 18 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-27.8649 97.9183 -162.3628 -36.5795 84.5674 -149.6493 -173.4801 4.2363 -41.3319 136.3845 67.7136 -114.57 -60.8284 179.5068 61.091 60.7204 -61.5728 -179.1417 80.1776 -44.6992 -159.9207 -43.973 -168.8498 75.9287 -81.0853 158.4666 42.9176 43.4778 -76.9704 167.4806 52.8364 169.2726 -69.1654 176.7154 -66.8484 54.7135 -64.278 52.1583 173.7202 -52.1563 69.9749 -169.0603 65.2569 -172.6118 -51.647 -174.513 -52.3817 68.5831 178.3691 -1.3608 0.8018 -178.9281 -178.3474 0.5687 -0.7494 178.1668 -0.2161 179.8545 179.514 -0.4154 0.112 179.8924 -178.7877 0.9927 179.9007 -0.391 -0.1701 179.5381 -179.8475 0.4443 0.3729</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.581511"
                                 y3="-0.23775"
                                 z3="-0.530588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.68797"
                                 y3="0.861752"
                                 z3="0.310494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.023954"
                                 y3="-1.232263"
                                 z3="-0.392269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.206802"
                                 y3="1.439585"
                                 z3="-0.916629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.908766"
                                 y3="1.536804"
                                 z3="1.57324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.327459"
                                 y3="-0.739571"
                                 z3="0.499194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.623626"
                                 y3="-1.464207"
                                 z3="-0.768274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.461099"
                                 y3="-0.857245"
                                 z3="1.459022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.976948"
                                 y3="-1.041291"
                                 z3="-1.366323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.808812"
                                 y3="-0.480587"
                                 z3="0.820292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.005964"
                                 y3="0.554794"
                                 z3="0.088452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.765729"
                                 y3="0.02466"
                                 z3="1.13425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.604784"
                                 y3="0.859522"
                                 z3="-1.138119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.13335"
                                 y3="-0.214739"
                                 z3="0.955723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.969925"
                                 y3="0.626218"
                                 z3="-1.329547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.715575"
                                 y3="0.089083"
                                 z3="-0.276604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.802269"
                                 y3="-1.311632"
                                 z3="-1.498794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.641979"
                                 y3="-2.554777"
                                 z3="-0.53162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.491929"
                                 y3="-1.915407"
                                 z3="1.80917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.260749"
                                 y3="-0.227176"
                                 z3="2.357672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.300504"
                                 y3="-1.698597"
                                 z3="-2.191497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.972437"
                                 y3="0.015931"
                                 z3="-1.699645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.883661"
                                 y3="0.597966"
                                 z3="0.593399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.667973"
                                 y3="-0.790366"
                                 z3="1.442007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.301063"
                                 y3="-0.204277"
                                 z3="2.099262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.00594"
                                 y3="1.288306"
                                 z3="-1.952887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.727758"
                                 y3="-0.629185"
                                 z3="1.77178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.438638"
                                 y3="0.865349"
                                 z3="-2.285663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrNO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0808999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:28BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s2;s11;s11;s12;s13;s1s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
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                        <atomArray>
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                                 z3="1.862828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.355074"
                                 y3="-0.217413"
                                 z3="2.33581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.245741"
                                 y3="-1.721193"
                                 z3="-2.252527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.976367"
                                 y3="-0.025537"
                                 z3="-1.684557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.88705"
                                 y3="0.576064"
                                 z3="0.528313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.752071"
                                 y3="-0.714904"
                                 z3="1.444085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.380022"
                                 y3="-0.177383"
                                 z3="2.123867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.013742"
                                 y3="1.294161"
                                 z3="-1.949358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.840975"
                                 y3="-0.615426"
                                 z3="1.753882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.485287"
                                 y3="0.85095"
                                 z3="-2.334161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrNO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0808999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:28BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s2;s11;s11;s12;s13;s1s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.602369 0.000000 9.860468 4.126070 0.000000 7.216989 1.641064 4.177731 0.000000 7.303253 1.630116 4.862008 2.846580 0.000000 7.200225 1.927513 2.933605 3.003559 2.819002 0.000000 7.460839 2.831454 2.478706 3.216628 4.110443 1.498321 0.000000 8.546578 2.817587 2.484846 3.810653 3.004688 1.496688 2.497449 0.000000 8.779104 3.503737 1.474558 3.299267 4.673825 2.551507 1.544481 2.904707 0.000000 9.689372 3.495158 1.474083 3.867667 3.776105 2.546046 2.896033 1.541577 2.414977 0.000000 4.718539 1.884357 5.551943 2.821527 2.874919 2.901358 3.541932 4.178742 4.660271 5.146292 0.000000 4.240211 2.842039 6.303722 4.118086 3.270107 3.403344 4.278943 4.522059 5.591841 5.773618 1.404460 0.000000 4.239667 2.821631 6.193232 3.007922 4.018944 3.898060 4.083305 5.275508 5.050179 6.026507 1.403355 2.474740 0.000000 2.917410 4.154876 7.537363 5.230696 4.625150 4.667283 5.330344 5.856014 6.710546 7.121276 2.415848 1.412719 2.847573 0.000000 2.916050 4.142641 7.447219 4.412931 5.182300 5.040823 5.176863 6.456595 6.268914 7.329304 2.417085 2.849489 1.414032 2.471573 0.000000 1.957684 4.644738 8.018395 5.326301 5.406120 5.332459 5.691161 6.677808 6.980027 7.780085 2.760861 2.436237 2.434640 1.413662 1.411552 0.000000 6.650482 2.856002 3.442481 3.025027 4.369796 2.134993 1.105657 3.434915 2.199171 3.878484 3.068352 3.951854 3.281274 4.819879 4.290173 4.939379 0.000000 7.717526 3.755360 2.766504 4.313273 4.888820 2.078294 1.107540 2.815145 2.182647 3.344873 4.233659 4.704303 4.818855 5.638376 5.736182 6.075219 1.787720 0.000000 8.837412 3.740862 2.789483 4.807071 3.921792 2.077242 2.824583 1.107366 3.370586 2.186093 4.811554 4.932737 5.930747 6.163472 6.988589 7.065345 3.821968 2.692875 0.000000 8.569537 2.803336 3.444974 3.997605 2.371063 2.118735 3.422921 1.104935 3.872220 2.196664 4.190557 4.371533 5.423919 5.748549 6.584934 6.697621 4.218732 3.811939 1.795024 0.000000 9.211464 4.488897 2.063545 4.131897 5.748090 3.490145 2.192537 3.888088 1.102456 3.340089 5.433582 6.374839 5.636365 7.374918 6.749648 7.517725 2.594695 2.481497 4.167176 4.909937 0.000000 8.742986 3.181864 2.130208 2.517339 4.374246 2.893171 2.189706 3.309763 1.108921 2.681313 4.481244 5.598760 4.733816 6.738505 6.041924 6.903904 2.511698 3.101061 4.040708 4.072612 1.808425 0.000000 9.684607 3.181129 2.128223 3.245181 3.383316 2.897313 3.311241 2.190847 2.682016 1.111588 5.004185 5.794238 5.792000 7.166142 7.166014 7.737542 4.096751 4.027838 3.105837 2.498719 3.663570 2.467400 0.000000 10.656194 4.477591 2.063366 4.898878 4.484405 3.485947 3.879947 2.191342 3.340273 1.102329 6.137000 6.647599 7.085947 8.007093 8.375827 8.756664 4.913803 4.139821 2.484994 2.605429 4.116624 3.662889 1.803746 0.000000 5.103853 2.963914 6.152835 4.487281 2.943709 3.242102 4.391883 4.062252 5.688816 5.445650 2.179604 1.093809 3.459608 2.186484 3.943115 3.436719 4.335837 4.719288 4.377858 3.741319 6.552394 5.788374 5.554775 6.193028 0.000000 5.112148 2.915547 5.945915 2.478924 4.257923 4.099761 4.049179 5.420810 4.710373 5.897901 2.171269 3.455253 1.095104 3.942082 2.196134 3.440758 3.206290 4.918941 6.176469 5.656540 5.227568 4.211020 5.538256 6.985442 4.346351 0.000000 3.018565 5.021295 8.267928 6.225607 5.272715 5.359430 6.109304 6.420468 7.546594 7.791317 3.414560 2.179513 3.940725 1.093211 3.458682 2.183359 5.691359 6.284623 6.597858 6.236031 8.215570 7.658132 7.914799 8.599204 2.526867 5.035252 0.000000 3.018505 5.002058 8.122313 4.983709 6.116571 5.925657 5.872292 7.365516 6.844233 8.123502 3.415258 3.942595 2.180627 3.459480 1.093169 2.182224 4.887690 6.439595 7.915911 7.553797 7.206200 6.553105 7.913322 9.196799 5.036231 2.540284 4.357623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0171950 0.1335838 0.1310837</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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7626 NPrTT= 37757 LenC2= 7017 LenP2D= 22714.</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= 193 RedAO= T EigKep= 8.70D-04 NBF= 193</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193</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= 189 189 189 189 189 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">-1078.43127388316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.37280677394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058467109215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.75992554788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.387118773934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.80059053785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040664989979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93115851475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130567976897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93407889419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002920379443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93499005547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000911161276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93532015395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330098484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533415529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014001337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533505735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000902063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533541086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533542076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533542300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533542324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533542332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.93533542331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1078.93533542</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067521688709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.073404149069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.654997089549e+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=179030545.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132669 IEndB=      132669 NGot=   402653184 MDV=   227273235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   227273235 LenY=   227235545</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=  18721 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">-9.11636789e-01 -1.04740503e+00 -8.44786652e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016615991 -0.002928892 -0.002242322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046555854 -0.105949772 -0.003500261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016074969 -0.013727298 -0.002261464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061128432 0.077428174 -0.155158844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026763279 0.084824838 0.160918079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020331646 -0.043120123 0.007021598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008634378 -0.006281687 -0.008075465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068521 0.001064632 0.018064048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271460 -0.000935531 -0.010034360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006502427 -0.001121809 0.006562814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052067853 -0.010621965 -0.009364671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003486489 -0.003118910 0.013631875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009582297 0.005590332 -0.012769732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000689335 -0.002806327 0.010032030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157358 0.002699118 -0.007202272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001914087 0.000246166 -0.002550529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001364682 0.001212510 0.001723647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000407548 0.006571240 0.000914074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343132 0.004211797 -0.004276199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160617 -0.002432716 -0.006860386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006856131 0.001073326 -0.003519161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004403333 -0.000770107 -0.001461585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002682902 0.005435353 0.003056947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585731 0.004473567 0.005735743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817281 0.000074534 -0.000510023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174691 -0.000681480 0.002336283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980020 -0.000466381 0.000582689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000889863 0.000057408 -0.000792553</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.160918079</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032497539</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">-1079.00852135894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855169269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030333756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00852751089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024181802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855382915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026318259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855506575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001236597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855509176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855511139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855511327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855511338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00855511340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1079.00855511</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">1.065876659915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.979322568702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.609389203732e+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=179030545.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132669 IEndB=      132669 NGot=   402653184 MDV=   227273235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   227273235 LenY=   227235545</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=  18721 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="193">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193</array>
                     <array dataType="xsd:string" dictRef="x:label" size="193">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="193">-88.302949 -18.775766 -18.774243 -18.771169 -14.054314 -9.994447 -9.976310 -9.956254 -9.954533 -9.952939 -9.952711 -9.951784 -9.951564 -9.949891 -9.944708 -7.894301 -5.914224 -5.912533 -5.911259 -0.979983 -0.944172 -0.887064 -0.852643 -0.834609 -0.780204 -0.724597 -0.719843 -0.716616 -0.658744 -0.615482 -0.606759 -0.597035 -0.566120 -0.533434 -0.496514 -0.472815 -0.458494 -0.446739 -0.439324 -0.437913 -0.432811 -0.422628 -0.421512 -0.415903 -0.399862 -0.382277 -0.371690 -0.366617 -0.358477 -0.353421 -0.344156 -0.326945 -0.307903 -0.292730 -0.275154 -0.271503 -0.264593 -0.255748 -0.249865 -0.248954 -0.246712 -0.238973 -0.198421 -0.106722 -0.093418 -0.080639 -0.066788 -0.034366 -0.016714 0.002108 0.031977 0.034044 0.039671 0.046325 0.064138 0.081631 0.091692 0.098174 0.104319 0.106194 0.119684 0.123454 0.129233 0.140823 0.142266 0.153152 0.157437 0.169476 0.180802 0.182824 0.183784 0.196375 0.201700 0.208143 0.217367 0.244091 0.263540 0.270235 0.279640 0.284927 0.297012 0.300988 0.305862 0.309538 0.317351 0.326692 0.336318 0.339934 0.346813 0.351044 0.353615 0.356064 0.365395 0.373186 0.380919 0.385853 0.389524 0.397490 0.407906 0.423876 0.443170 0.451322 0.452508 0.469813 0.489477 0.494395 0.511967 0.564162 0.572328 0.581535 0.591680 0.593705 0.629666 0.649933 0.660030 0.694862 0.705619 0.713665 0.733261 0.756781 0.768879 0.786163 0.815015 0.831661 0.839056 0.875289 0.888359 0.901233 0.926748 0.938344 0.950407 0.960752 0.977580 0.998596 1.010049 1.013449 1.036552 1.066971 1.086151 1.119900 1.135841 1.142484 1.156414 1.178063 1.213217 1.216583 1.316068 1.331921 1.404994 1.435118 1.463379 1.578748 1.678787 5.074536 5.135883 5.171765 7.266064 7.543742 22.243236 22.425122 22.475657 22.526792 22.533476 22.585696 22.588797 22.630728 22.654255 22.734198 31.450984 41.426920 41.438803 41.507440 191.647929</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="193">121.098041 29.118896 29.118859 29.118370 22.048549 15.957613 15.953407 15.954738 15.954594 15.955031 15.955060 15.957322 15.958617 15.958376 15.957011 18.406850 17.468916 17.474785 17.476736 2.541592 2.397158 2.842841 2.000558 1.432600 1.001374 1.633026 1.545861 1.594060 2.153887 1.906123 1.629789 1.493561 1.616404 1.387120 1.533032 1.539020 1.424446 1.477312 1.296736 1.294494 1.567647 1.510299 1.190257 1.456301 2.365949 1.054850 1.254846 1.317418 1.359719 1.378228 1.357836 1.345221 0.953658 2.118745 0.764775 1.236901 2.070614 1.860817 2.141606 1.804812 2.011636 2.015838 2.167592 2.938192 1.996691 1.420900 1.454251 2.754205 2.748134 2.802632 0.419404 1.790529 0.484209 0.440365 1.565950 1.192316 1.265774 1.357455 1.580694 1.568728 1.615286 1.339752 1.365286 1.411172 1.192277 1.361089 1.400635 1.410297 1.405964 1.044566 1.311037 1.591769 1.240367 1.520698 1.545297 1.219594 1.289623 1.378609 1.257709 1.501978 1.711409 1.494125 1.539298 1.933644 1.568582 1.669074 1.431531 2.038594 1.614467 2.171437 1.998366 1.815204 2.027887 2.388311 1.560654 1.763281 1.665840 2.019648 1.969685 1.854485 1.348014 1.759036 1.757480 1.998112 1.902604 2.195149 2.060930 2.466059 3.421028 2.542530 2.308858 2.265831 2.027047 2.465330 2.412416 2.509223 2.400684 2.506936 2.527987 2.412728 2.748882 2.618614 2.797102 2.653565 2.608934 2.732906 2.837253 2.857884 3.034930 2.930437 2.973299 3.022817 3.126510 3.023234 3.015412 2.886795 2.953876 2.879522 2.678784 2.700866 2.764095 2.709295 2.751410 2.821534 2.859239 2.817034 3.377115 3.401372 3.419181 3.569398 3.710848 4.631408 5.216814 13.875179 13.840684 13.838563 16.591454 16.524959 57.401423 57.406973 57.401288 57.409095 57.410343 57.377137 57.391285 57.389201 57.395321 57.383164 80.071698 105.854607 105.852360 105.847458 495.422572</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.065876659915D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2337.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T09:45:21.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 S O O O N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.055886 1.076284 -0.233694 -0.556599 -0.551221 -0.372886 -0.377699 -0.381644 -0.295764 -0.298802 -0.031095 -0.202386 -0.274697 -0.156990 -0.150918 -0.225823 0.231107 0.242925 0.238397 0.263251 0.217422 0.244748 0.218637 0.222749 0.274118 0.296014 0.263783 0.264898</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="58">-9.99445 -9.97631 -9.95625 -9.95453 -9.95294 -9.95271 -9.95178 -9.95156 -9.94989 -9.94471 -7.89430 -5.91422 -5.91253 -5.91126 -0.97998 -0.94417 -0.88706 -0.85264 -0.83461 -0.78020 -0.72460 -0.71984 -0.71662 -0.65874 -0.61548 -0.60676 -0.59704 -0.56612 -0.53343 -0.49651 -0.47281 -0.45849 -0.44674 -0.43932 -0.43791 -0.43281 -0.42263 -0.42151 -0.41590 -0.39986 -0.38228 -0.37169 -0.36662 -0.35848 -0.35342 -0.34416 -0.32695 -0.30790 -0.29273 -0.27515 -0.27150 -0.26459 -0.25575 -0.24987 -0.24895 -0.24671 -0.23897 -0.19842</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.10672 -0.09342 -0.08064 -0.06679 -0.03437 -0.01671 0.00211 0.03198 0.03404 0.03967 0.04633 0.06414 0.08163 0.09169 0.09817 0.10432 0.10619 0.11968 0.12345 0.12923 0.14082 0.14227 0.15315 0.15744 0.16948 0.18080 0.18282 0.18378 0.19637 0.20170 0.20814 0.21737 0.24409 0.26354 0.27023 0.27964 0.28493 0.29701 0.30099 0.30586 0.30954 0.31735 0.32669 0.33632 0.33993 0.34681 0.35104 0.35362 0.35606 0.36539 0.37319 0.38092 0.38585 0.38952 0.39749 0.40791 0.42388 0.44317 0.45132 0.45251 0.46981 0.48948 0.49440 0.51197 0.56416 0.57233 0.58153 0.59168 0.59371 0.62967 0.64993 0.66003 0.69486 0.70562 0.71367 0.73326 0.75678 0.76888 0.78616 0.81501 0.83166 0.83906 0.87529 0.88836 0.90123 0.92675 0.93834 0.95041 0.96075 0.97758 0.99860 1.01005 1.01345 1.03655 1.06697 1.08615 1.11990 1.13584 1.14248 1.15641 1.17806 1.21322 1.21658 1.31607 1.33192 1.40499 1.43512 1.46338 1.57875 1.67879 5.07454 5.13588 5.17176 7.26606 7.54374 22.24324 22.42512 22.47566 22.52679 22.53348 22.58570 22.58880 22.63073 22.65425 22.73420 31.45098 41.42692 41.43880 41.50744 191.64793</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="193">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="193">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="193">-88.30295 -18.77577 -18.77424 -18.77117 -14.05431 -9.99445 -9.97631 -9.95625 -9.95453 -9.95294 -9.95271 -9.95178 -9.95156 -9.94989 -9.94471 -7.89430 -5.91422 -5.91253 -5.91126 -0.97998 -0.94417 -0.88706 -0.85264 -0.83461 -0.78020 -0.72460 -0.71984 -0.71662 -0.65874 -0.61548 -0.60676 -0.59704 -0.56612 -0.53343 -0.49651 -0.47281 -0.45849 -0.44674 -0.43932 -0.43791 -0.43281 -0.42263 -0.42151 -0.41590 -0.39986 -0.38228 -0.37169 -0.36662 -0.35848 -0.35342 -0.34416 -0.32695 -0.30790 -0.29273 -0.27515 -0.27150 -0.26459 -0.25575 -0.24987 -0.24895 -0.24671 -0.23897 -0.19842 -0.10672 -0.09342 -0.08064 -0.06679 -0.03437 -0.01671 0.00211 0.03198 0.03404 0.03967 0.04633 0.06414 0.08163 0.09169 0.09817 0.10432 0.10619 0.11968 0.12345 0.12923 0.14082 0.14227 0.15315 0.15744 0.16948 0.18080 0.18282 0.18378 0.19637 0.20170 0.20814 0.21737 0.24409 0.26354 0.27023 0.27964 0.28493 0.29701 0.30099 0.30586 0.30954 0.31735 0.32669 0.33632 0.33993 0.34681 0.35104 0.35362 0.35606 0.36539 0.37319 0.38092 0.38585 0.38952 0.39749 0.40791 0.42388 0.44317 0.45132 0.45251 0.46981 0.48948 0.49440 0.51197 0.56416 0.57233 0.58153 0.59168 0.59371 0.62967 0.64993 0.66003 0.69486 0.70562 0.71367 0.73326 0.75678 0.76888 0.78616 0.81501 0.83166 0.83906 0.87529 0.88836 0.90123 0.92675 0.93834 0.95041 0.96075 0.97758 0.99860 1.01005 1.01345 1.03655 1.06697 1.08615 1.11990 1.13584 1.14248 1.15641 1.17806 1.21322 1.21658 1.31607 1.33192 1.40499 1.43512 1.46338 1.57875 1.67879 5.07454 5.13588 5.17176 7.26606 7.54374 22.24324 22.42512 22.47566 22.52679 22.53348 22.58570 22.58880 22.63073 22.65425 22.73420 31.45098 41.42692 41.43880 41.50744 191.64793</array>
                        <matrix cols="193"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="193">-0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00019 -0.00025 -0.00022 -0.00024 -0.00014 -0.00014 0.00001 -0.00001 -0.00001 0.00000 -0.00022 0.00000 0.00002 0.00008 0.00035 -0.00010 0.00066 0.00385 0.16055 0.44380 0.00681 -0.20969 0.23299 -0.14897 -0.08279 -0.02167 0.00526 -0.09721 -0.01370 0.09586 0.04091 0.00782 -0.08250 -0.00274 0.01376 -0.03143 -0.07589 0.00269 0.01716 -0.01150 0.00615 -0.00694 0.01876 -0.06484 0.00318 -0.00221 -0.00078 0.00012 0.00030 -0.00002 -0.00026 0.00043 0.00221 0.00085 0.00124 -0.00012 -0.00075 0.00035 -0.00123 -0.00042 -0.00091 -0.19503 -0.01099 0.01310 0.00081 -0.00058 0.00237 0.00069 -0.00272 -0.00060 -0.00128 0.00621 -0.00540 -0.00797 -0.00039 -0.00383 -0.02521 -0.01127 -0.00693 0.00100 0.00195 0.00205 0.00512 0.09641 -0.00006 0.09991 -0.04670 0.00851 -0.01119 -0.00788 0.00915 0.00141 0.00186 0.02238 -0.00105 0.03983 -0.00081 -0.00111 -0.00654 -0.07932 0.04325 0.07896 0.07751 -0.03201 0.08443 -0.02752 0.05270 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                                rows="193">1.21530 0.78606 0.94260 1.34620 1.36748 0.18175 0.53682 0.52873 0.00716 0.01846 0.02414 0.74108 1.22730 0.97870 1.00426 1.14363 0.60925 1.79774 1.79617 1.79601 0.20973 0.21004 0.20796 0.70157 0.67918 0.70030 0.54358 0.48479 0.26326 1.13243 0.85934 0.95095 0.90126 1.15065 1.23753 1.00997 0.37469 0.41590 0.21347 1.13286 0.85891 0.97865 1.01436 1.20487 1.12504 0.92938 0.48962 0.44917 0.34972 1.13287 0.85889 0.98030 1.02010 1.23141 1.14977 0.87688 0.50452 0.45473 0.32019 1.15992 0.83028 0.86964 0.83647 1.08003 0.81571 0.95732 0.33385 0.24160 0.14186 1.17432 0.81420 0.73612 0.61503 0.91702 0.90498 0.81401 0.13258 0.18654 0.10282 1.17430 0.81421 0.73511 0.62458 0.80777 0.95987 0.87488 0.06042 0.23315 0.13062 1.17439 0.81420 0.74489 0.60587 0.77941 0.97377 0.83889 0.05385 0.19817 0.10663 1.17440 0.81420 0.74592 0.59802 0.91813 0.88473 0.78722 0.13614 0.14999 0.08158 1.17445 0.81391 0.75098 0.56404 0.78733 0.85112 0.93379 -0.04051 0.19302 -0.02044 1.17440 0.81405 0.75926 0.53018 0.90484 0.76923 0.93448 0.00069 0.16808 0.15936 1.17440 0.81405 0.75671 0.55003 0.91618 0.77819 0.91698 0.02799 0.21646 0.11727 1.17440 0.81409 0.75777 0.52027 0.90990 0.79294 0.90809 -0.00012 0.21498 0.06800 1.17440 0.81409 0.75708 0.52191 0.90002 0.78680 0.92459 -0.03626 0.18111 0.13500 1.17456 0.81401 0.75283 0.65839 0.76924 0.81705 0.92919 -0.00234 0.23377 0.06500 0.51088 0.25221 0.50714 0.23976 0.50686 0.24127 0.50407 0.21974 0.51498 0.26376 0.50818 0.25127 0.51072 0.27062 0.51453 0.25985 0.50734 0.21032 0.50382 0.19258 0.51027 0.22603 0.51030 0.22491</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 S O O O N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.045298 0.905450 -0.246204 -0.532600 -0.529645 -0.266688 -0.397619 -0.414906 -0.290067 -0.290343 -0.007694 -0.214565 -0.268265 -0.160315 -0.158723 -0.211707 0.236910 0.253107 0.251874 0.276195 0.221265 0.240548 0.218656 0.225623 0.282333 0.303600 0.263701 0.264780</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">-7.79347637e-01 -1.24214596e+00 -1.47324457e-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">-1.9809 -3.1572 -0.3745</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7460</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.0378 -119.7376 -105.2161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4104 3.6824 -4.4032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0406 -5.7404 8.7810 -2.4104 3.6824 -4.4032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">107.0889 -19.8913 -4.8361 36.9710 13.2741 31.5341 38.4080 -16.7751 -4.7762 5.3245</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6739.8558 -739.5370 -769.7503 365.9374 -93.2777 191.9527 -22.2260 -222.6535 -49.2306 -1284.6890 -1127.8274 -263.8241 -52.8584 -71.4495 27.9471</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">-1079.0085551</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.052E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.441E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.2605997,-4.2678809,6.5284807,-1.7921084,2.7377507,-3.2736672</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12Br1N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7793476 -1.242146 -0.1473245</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.69607442"
                        y3="-0.25088034"
                        z3="-0.59929563">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003731 0.000008029 0.000018301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000215774 0.000053684 -0.000155560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000043624 0.000003331 0.000007451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023508 -0.000092392 0.000074024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008057 0.000070771 0.000097846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027690 -0.000010095 -0.000013846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000055391 0.000008233 -0.000067071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000051465 0.000023124 -0.000026068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006536 0.000013456 -0.000028289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012794 0.000000991 -0.000002970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000318032 -0.000048311 0.000010402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000106762 0.000021363 0.000009611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000088673 0.000002526 -0.000007948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024145 0.000011748 -0.000020158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016355 -0.000006444 0.000018023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012038 0.000000871 0.000019415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012573 -0.000009587 0.000020800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015643 -0.000016703 0.000008177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005454 -0.000002736 0.000013664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006124 -0.000006385 0.000001244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016271 -0.000016743 0.000005201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007400 -0.000014484 -0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002052 -0.000021093 -0.000012362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001390 -0.000002752 -0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007545 0.000012537 0.000005155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010248 0.000000417 0.000001886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003053 0.000014441 0.000015303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006865 0.000002205 0.000008329</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.72973554"
                        y3="0.92534776"
                        z3="0.35816792"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.10502621"
                        y3="-1.31639302"
                        z3="-0.42059284"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.24745653"
                        y3="1.67419263"
                        z3="-1.00722101"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.9374951"
                        y3="1.61238399"
                        z3="1.82175758"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.38038943"
                        y3="-0.87618066"
                        z3="0.57369386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6566544"
                        y3="-1.50649239"
                        z3="-0.75722664"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.56801024"
                        y3="-0.88877384"
                        z3="1.48444859"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00780684"
                        y3="-1.09124466"
                        z3="-1.37962353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.88975587"
                        y3="-0.50414828"
                        z3="0.79053752"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.09782238"
                        y3="0.55283894"
                        z3="0.08970501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84720147"
                        y3="0.03202967"
                        z3="1.15727078"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.64441972"
                        y3="0.86200096"
                        z3="-1.16530665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.22361486"
                        y3="-0.20833588"
                        z3="0.94874067"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.02261512"
                        y3="0.62141798"
                        z3="-1.37069474"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78900436"
                        y3="0.08623622"
                        z3="-0.31300552"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.81842887"
                        y3="-1.288173"
                        z3="-1.44438831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.65632629"
                        y3="-2.59626712"
                        z3="-0.55964988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.62409062"
                        y3="-1.92797761"
                        z3="1.86282765"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.35507422"
                        y3="-0.21741327"
                        z3="2.33580966"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.24574114"
                        y3="-1.72119316"
                        z3="-2.25252721"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97636699"
                        y3="-0.02553689"
                        z3="-1.68455703"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.88704967"
                        y3="0.57606434"
                        z3="0.52831315"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.75207093"
                        y3="-0.71490354"
                        z3="1.44408531"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.38002243"
                        y3="-0.17738318"
                        z3="2.12386677"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01374214"
                        y3="1.29416089"
                        z3="-1.94935836"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84097511"
                        y3="-0.61542638"
                        z3="1.75388229"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.48528687"
                        y3="0.85094984"
                        z3="-2.33416141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.0808999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:28BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s2;s11;s11;s12;s13;s1s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12BrNO3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.69607"
                        y3="-0.25088"
                        z3="-0.5993"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.72974"
                        y3="0.92535"
                        z3="0.35817"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.10503"
                        y3="-1.31639"
                        z3="-0.42059"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.24746"
                        y3="1.67419"
                        z3="-1.00722"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.9375"
                        y3="1.61238"
                        z3="1.82176"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.38039"
                        y3="-0.87618"
                        z3="0.57369"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.65665"
                        y3="-1.50649"
                        z3="-0.75723"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.56801"
                        y3="-0.88877"
                        z3="1.48445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00781"
                        y3="-1.09125"
                        z3="-1.37962"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.88976"
                        y3="-0.50415"
                        z3="0.79054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.09782"
                        y3="0.55284"
                        z3="0.08971"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8472"
                        y3="0.03203"
                        z3="1.15727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.64442"
                        y3="0.8620"
                        z3="-1.16531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.22362"
                        y3="-0.20834"
                        z3="0.94874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.02262"
                        y3="0.62142"
                        z3="-1.3707"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7890"
                        y3="0.08624"
                        z3="-0.31301"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.81843"
                        y3="-1.28817"
                        z3="-1.44439"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.65633"
                        y3="-2.59627"
                        z3="-0.55965"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.62409"
                        y3="-1.92798"
                        z3="1.86283"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.35507"
                        y3="-0.21741"
                        z3="2.33581"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.24574"
                        y3="-1.72119"
                        z3="-2.25253"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97637"
                        y3="-0.02554"
                        z3="-1.68456"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.88705"
                        y3="0.57606"
                        z3="0.52831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.75207"
                        y3="-0.7149"
                        z3="1.44409"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.38002"
                        y3="-0.17738"
                        z3="2.12387"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01374"
                        y3="1.29416"
                        z3="-1.94936"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84098"
                        y3="-0.61543"
                        z3="1.75388"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.48529"
                        y3="0.85095"
                        z3="-2.33416"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C10H12BrNO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.0808999999999</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/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:28BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s2;s11;s11;s12;s13;s1s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10385.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=000253128-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253128</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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000434 0.000099 0.081789 0.032619</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">-2.260126e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1225.0480830817</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">193</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">439</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">193</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.696074"
                                 y3="-0.25088"
                                 z3="-0.599296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.729736"
                                 y3="0.925348"
                                 z3="0.358168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.105026"
                                 y3="-1.316393"
                                 z3="-0.420593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.247457"
                                 y3="1.674193"
                                 z3="-1.007221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.937495"
                                 y3="1.612384"
                                 z3="1.821758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.380389"
                                 y3="-0.876181"
                                 z3="0.573694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.656654"
                                 y3="-1.506492"
                                 z3="-0.757227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.56801"
                                 y3="-0.888774"
                                 z3="1.484449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.007807"
                                 y3="-1.091245"
                                 z3="-1.379624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.889756"
                                 y3="-0.504148"
                                 z3="0.790538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.097822"
                                 y3="0.552839"
                                 z3="0.089705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.847201"
                                 y3="0.03203"
                                 z3="1.157271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.64442"
                                 y3="0.862001"
                                 z3="-1.165307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.223615"
                                 y3="-0.208336"
                                 z3="0.948741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.022615"
                                 y3="0.621418"
                                 z3="-1.370695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.789004"
                                 y3="0.086236"
                                 z3="-0.313006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.818429"
                                 y3="-1.288173"
                                 z3="-1.444388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.656326"
                                 y3="-2.596267"
                                 z3="-0.55965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.624091"
                                 y3="-1.927978"
                                 z3="1.862828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.355074"
                                 y3="-0.217413"
                                 z3="2.33581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.245741"
                                 y3="-1.721193"
                                 z3="-2.252527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.976367"
                                 y3="-0.025537"
                                 z3="-1.684557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.88705"
                                 y3="0.576064"
                                 z3="0.528313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.752071"
                                 y3="-0.714904"
                                 z3="1.444085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.380022"
                                 y3="-0.177383"
                                 z3="2.123867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.013742"
                                 y3="1.294161"
                                 z3="-1.949358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.840975"
                                 y3="-0.615426"
                                 z3="1.753882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.485287"
                                 y3="0.85095"
                                 z3="-2.334161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrNO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0808999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:28BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s2;s11;s11;s12;s13;s1s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.602370 0.000000 9.860467 4.126070 0.000000 7.216989 1.641064 4.177731 0.000000 7.303252 1.630116 4.862008 2.846580 0.000000 7.200225 1.927513 2.933605 3.003560 2.819002 0.000000 7.460839 2.831453 2.478706 3.216628 4.110443 1.498321 0.000000 8.546577 2.817587 2.484846 3.810653 3.004688 1.496689 2.497450 0.000000 8.779104 3.503737 1.474558 3.299267 4.673826 2.551508 1.544481 2.904708 0.000000 9.689371 3.495158 1.474083 3.867667 3.776105 2.546046 2.896034 1.541578 2.414978 0.000000 4.718539 1.884358 5.551942 2.821527 2.874919 2.901357 3.541931 4.178742 4.660271 5.146292 0.000000 4.240211 2.842039 6.303722 4.118086 3.270106 3.403343 4.278943 4.522059 5.591841 5.773617 1.404460 0.000000 4.239667 2.821632 6.193232 3.007923 4.018945 3.898060 4.083305 5.275508 5.050180 6.026508 1.403355 2.474741 0.000000 2.917410 4.154877 7.537363 5.230697 4.625150 4.667283 5.330343 5.856014 6.710546 7.121277 2.415849 1.412719 2.847574 0.000000 2.916049 4.142642 7.447219 4.412931 5.182301 5.040823 5.176862 6.456595 6.268914 7.329304 2.417085 2.849489 1.414032 2.471574 0.000000 1.957684 4.644738 8.018395 5.326301 5.406120 5.332458 5.691160 6.677808 6.980027 7.780085 2.760861 2.436237 2.434639 1.413663 1.411552 0.000000 6.650482 2.856002 3.442481 3.025028 4.369796 2.134992 1.105656 3.434915 2.199171 3.878484 3.068352 3.951854 3.281274 4.819879 4.290173 4.939379 0.000000 7.717525 3.755360 2.766504 4.313273 4.888820 2.078294 1.107541 2.815145 2.182647 3.344874 4.233658 4.704303 4.818855 5.638376 5.736182 6.075218 1.787720 0.000000 8.837412 3.740862 2.789483 4.807072 3.921792 2.077243 2.824584 1.107367 3.370587 2.186094 4.811554 4.932737 5.930748 6.163472 6.988589 7.065345 3.821969 2.692876 0.000000 8.569536 2.803336 3.444974 3.997605 2.371062 2.118735 3.422922 1.104936 3.872221 2.196664 4.190557 4.371532 5.423920 5.748549 6.584934 6.697621 4.218732 3.811940 1.795025 0.000000 9.211463 4.488896 2.063545 4.131897 5.748090 3.490144 2.192536 3.888088 1.102455 3.340090 5.433582 6.374839 5.636365 7.374918 6.749647 7.517724 2.594694 2.481497 4.167176 4.909937 0.000000 8.742986 3.181864 2.130208 2.517339 4.374246 2.893171 2.189706 3.309763 1.108921 2.681314 4.481243 5.598760 4.733816 6.738505 6.041924 6.903904 2.511698 3.101061 4.040708 4.072612 1.808425 0.000000 9.684607 3.181129 2.128222 3.245182 3.383317 2.897313 3.311241 2.190848 2.682016 1.111588 5.004185 5.794238 5.792000 7.166143 7.166014 7.737542 4.096750 4.027838 3.105837 2.498720 3.663569 2.467400 0.000000 10.656193 4.477591 2.063366 4.898878 4.484406 3.485948 3.879947 2.191343 3.340273 1.102329 6.137000 6.647598 7.085948 8.007093 8.375827 8.756664 4.913802 4.139821 2.484994 2.605430 4.116623 3.662889 1.803746 0.000000 5.103854 2.963914 6.152834 4.487281 2.943709 3.242102 4.391883 4.062252 5.688817 5.445650 2.179605 1.093809 3.459609 2.186484 3.943115 3.436719 4.335837 4.719287 4.377859 3.741319 6.552393 5.788374 5.554775 6.193028 0.000000 5.112147 2.915547 5.945915 2.478925 4.257923 4.099761 4.049179 5.420810 4.710373 5.897901 2.171268 3.455253 1.095104 3.942082 2.196134 3.440757 3.206290 4.918941 6.176469 5.656540 5.227568 4.211020 5.538256 6.985442 4.346351 0.000000 3.018565 5.021295 8.267928 6.225607 5.272715 5.359429 6.109304 6.420467 7.546594 7.791317 3.414559 2.179513 3.940724 1.093210 3.458681 2.183359 5.691359 6.284622 6.597859 6.236031 8.215569 7.658132 7.914799 8.599204 2.526868 5.035251 0.000000 3.018504 5.002059 8.122313 4.983710 6.116571 5.925657 5.872292 7.365516 6.844233 8.123503 3.415258 3.942595 2.180627 3.459480 1.093168 2.182223 4.887690 6.439595 7.915912 7.553797 7.206200 6.553105 7.913322 9.196799 5.036231 2.540284 4.357622 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12BrNO3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.82619"
                                 y3="-0.335186"
                                 z3="-0.285774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.605008"
                                 y3="0.805414"
                                 z3="0.678601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.990252"
                                 y3="-1.24294"
                                 z3="-0.491365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.976372"
                                 y3="0.059094"
                                 z3="2.092173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.906811"
                                 y3="2.39288"
                                 z3="0.463793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.342903"
                                 y3="-0.042567"
                                 z3="-0.887204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.531868"
                                 y3="-1.51138"
                                 z3="-0.659505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.602083"
                                 y3="0.651442"
                                 z3="-1.303009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.80855"
                                 y3="-1.863872"
                                 z3="0.13501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.844729"
                                 y3="0.223932"
                                 z3="-0.497075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.222242"
                                 y3="0.463216"
                                 z3="0.370605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.858291"
                                 y3="1.098947"
                                 z3="-0.708188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.883806"
                                 y3="-0.383704"
                                 z3="1.273083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.23661"
                                 y3="0.858173"
                                 z3="-0.903231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.263627"
                                 y3="-0.621899"
                                 z3="1.075994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.916864"
                                 y3="-0.001521"
                                 z3="-0.010694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.631055"
                                 y3="-1.922287"
                                 z3="-0.167402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.591631"
                                 y3="-1.949661"
                                 z3="-1.674879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.731112"
                                 y3="0.388831"
                                 z3="-2.371021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.434427"
                                 y3="1.741031"
                                 z3="-1.22837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.99764"
                                 y3="-2.949669"
                                 z3="0.108643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.70914"
                                 y3="-1.526685"
                                 z3="1.186736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.776921"
                                 y3="0.603295"
                                 z3="0.545572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.766414"
                                 y3="0.609912"
                                 z3="-0.962525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.303913"
                                 y3="1.764904"
                                 z3="-1.375708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.338693"
                                 y3="-0.826968"
                                 z3="2.113095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.767701"
                                 y3="1.332209"
                                 z3="-1.732893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.81406"
                                 y3="-1.274342"
                                 z3="1.758899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12BrNO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0808999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:28BrSOO1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s2;s11;s11;s12;s13;s1s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0171947 0.1335838 0.1310838</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= 7626 NPrTT= 37757 LenC2= 7017 LenP2D= 22714.</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= 193 RedAO= T EigKep= 8.70D-04 NBF= 193</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193</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= 189 189 189 189 189 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">-1078.46067989120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1077.95516057563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.505519315568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.16991285109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214752275464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.26428129875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094368447662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.96928971869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.705008419939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.90653267333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062757045358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.95925090358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052718230245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00475757761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045506674031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00853125813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003773680515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00860875567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077497542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864451528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035759608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864518992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000674647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864553009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864555711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864556110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864556156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864556159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.00864556162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1079.00864556</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.065876215510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.979321548930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.609388604776e+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=179030861.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132985 IEndB=      132985 NGot=   402653184 MDV=   227272919</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   227272919 LenY=   227235229</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=  18721 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= 402652707 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=178906442.</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= 18721 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= 9.41D-15 1.15D-09 XBig12= 3.95D+02 7.89D+00.</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= 9.41D-15 1.15D-09 XBig12= 2.33D+02 3.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 6.92D-01 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 8.52D-04 4.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.97D-07 5.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 2.53D-11 7.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.10D-15 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 417 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 168.09 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">246.896 -11.059 128.134 0.806 -15.135 129.228</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.173 -30.352 287.071 -3.678 -51.163 319.550</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">PT1636S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T09:52:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.30297 -18.77579 -18.77427 -18.77116 -14.05433 -9.99445 -9.97632 -9.95626 -9.95454 -9.95295 -9.95272 -9.95179 -9.95156 -9.94989 -9.94470 -7.89431 -5.91424 -5.91255 -5.91127 -0.97999 -0.94417 -0.88708 -0.85265 -0.83462 -0.78021 -0.72460 -0.71984 -0.71662 -0.65875 -0.61548 -0.60676 -0.59704 -0.56612 -0.53344 -0.49652 -0.47282 -0.45850 -0.44674 -0.43932 -0.43791 -0.43281 -0.42263 -0.42152 -0.41590 -0.39987 -0.38228 -0.37168 -0.36661 -0.35848 -0.35342 -0.34415 -0.32694 -0.30791 -0.29273 -0.27515 -0.27151 -0.26461 -0.25576 -0.24987 -0.24897 -0.24672 -0.23898 -0.19842</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.10673 -0.09343 -0.08064 -0.06679 -0.03437 -0.01674 0.00209 0.03198 0.03405 0.03971 0.04632 0.06414 0.08163 0.09169 0.09817 0.10432 0.10620 0.11968 0.12345 0.12923 0.14082 0.14227 0.15315 0.15744 0.16947 0.18079 0.18280 0.18379 0.19637 0.20169 0.20813 0.21735 0.24409 0.26354 0.27023 0.27964 0.28491 0.29700 0.30098 0.30586 0.30954 0.31731 0.32670 0.33632 0.33993 0.34682 0.35104 0.35359 0.35604 0.36540 0.37316 0.38089 0.38584 0.38955 0.39748 0.40790 0.42388 0.44321 0.45132 0.45250 0.46982 0.48946 0.49439 0.51197 0.56413 0.57232 0.58153 0.59167 0.59370 0.62961 0.64987 0.65999 0.69486 0.70562 0.71365 0.73324 0.75678 0.76887 0.78614 0.81502 0.83166 0.83904 0.87527 0.88837 0.90124 0.92675 0.93834 0.95042 0.96073 0.97759 0.99861 1.01003 1.01344 1.03654 1.06697 1.08615 1.11988 1.13583 1.14247 1.15640 1.17805 1.21321 1.21659 1.31606 1.33192 1.40498 1.43510 1.46338 1.57872 1.67879 5.07453 5.13587 5.17174 7.26604 7.54372 22.24323 22.42513 22.47565 22.52679 22.53348 22.58570 22.58879 22.63073 22.65425 22.73419 31.45097 41.42690 41.43878 41.50744 191.64791</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 S O O O N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.045307 0.905124 -0.246201 -0.532493 -0.529546 -0.266637 -0.397549 -0.415007 -0.290135 -0.290224 -0.007526 -0.214673 -0.268298 -0.160381 -0.158703 -0.211670 0.236919 0.253081 0.251886 0.276249 0.221264 0.240531 0.218631 0.225597 0.282323 0.303651 0.263709 0.264770</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 S O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.045307 0.905124 -0.246201 -0.532493 -0.529546 -0.266637 0.092451 0.113128 0.171660 0.154003 -0.007526 0.067650 0.035354 0.103329 0.106067 -0.211670</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">7.38897694e-01 -7.72180737e-01 -1.01484609e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46896170e+02 -1.10589679e+01 1.28134143e+02 8.05610224e-01 -1.51353233e+01 1.29228051e+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">-0.0008 -0.0004 0.0019 5.3534 6.2081 12.7975 30.7354 31.9518 48.1001</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">30.2604 31.9101 47.7558 89.0521 105.5725 120.5691 166.6013 182.0455 203.8843 228.1826 245.1169 271.1075 305.2505 318.2392 337.3957 377.6110 393.9215 407.4733 417.0734 439.8135 473.5327 497.9720 521.7734 610.8689 623.8884 688.4790 704.0012 782.6593 791.6357 807.4363 813.1839 822.7956 844.6115 876.6458 924.4173 957.9307 979.0147 983.0245 994.9677 1015.4247 1025.8408 1047.8002 1055.3400 1063.5795 1100.4459 1105.7164 1116.6725 1178.6645 1183.4896 1241.8192 1258.2192 1283.5930 1290.4743 1319.5030 1335.8726 1340.3747 1369.4863 1373.6451 1376.8837 1420.5567 1428.6890 1447.2943 1454.4473 1460.8820 1562.8344 1590.3071 2957.9124 2984.2319 2991.8832 2997.2880 3058.7266 3066.8040 3083.0347 3086.3215 3154.2130 3163.7413 3177.8784 3182.6203</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">6.4721 4.0676 5.1017 7.8059 6.1747 7.1224 4.5049 12.9563 4.7136 7.4688 5.3514 5.0598 3.5564 3.1630 6.7825 4.2926 3.2425 2.9038 3.2146 6.7031 3.2596 3.7617 5.0793 7.0748 2.1197 7.0834 4.0613 4.8419 13.7346 2.0822 2.6783 1.3479 1.3307 2.8736 16.4572 1.3536 4.9728 1.4772 2.6298 2.3009 2.0048 7.4352 1.8022 4.4522 2.1129 1.3630 5.4215 1.1254 1.0718 1.1833 1.2248 1.2292 1.1552 1.2458 1.2560 1.2704 1.2389 2.8113 11.0972 1.0813 1.0802 2.0926 1.0791 1.0888 6.0891 8.1548 1.0679 1.0652 1.0591 1.0610 1.1012 1.1009 1.0980 1.1021 1.0899 1.0891 1.0960 1.0978</array>
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               <property>
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                        inline="InChI=1S/C10H12BrNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2">
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         </module>
      </module>
   </module>
</module>
