<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178947</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="6.4802"
                        y3="0.7782"
                        z3="0.1289"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.7882"
                        y3="-2.7374"
                        z3="-0.4540"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.7142"
                        y3="2.5586"
                        z3="0.1681"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.5946"
                        y3="0.2238"
                        z3="-0.1096"/>
                  <atom elementType="C" id="a5" x3="1.1267" y3="1.8404" z3="0.1630"/>
                  <atom elementType="C" id="a6" x3="0.0031" y3="0.8345" z3="0.0230"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5233"
                        y3="-0.4708"
                        z3="-0.1266"/>
                  <atom elementType="C" id="a8" x3="2.3495" y3="0.9511" z3="0.0757"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9684"
                        y3="-0.3990"
                        z3="-0.0942"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3600"
                        y3="1.0731"
                        z3="0.0300"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3266"
                        y3="-1.5545"
                        z3="-0.2714"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2166"
                        y3="-0.0195"
                        z3="-0.1159"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6805"
                        y3="1.3235"
                        z3="0.1434"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7052"
                        y3="-1.3202"
                        z3="-0.2654"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9271"
                        y3="-1.3929"
                        z3="-0.1983"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6468"
                        y3="0.3213"
                        z3="0.0387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2739"
                        y3="-1.0233"
                        z3="-0.1303"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2268"
                        y3="1.4530"
                        z3="0.0278"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3207"
                        y3="-3.7386"
                        z3="0.9831"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.7265"
                        y3="1.2987"
                        z3="-0.0159"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.0801"
                        y3="2.3406"
                        z3="1.1346"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1095"
                        y3="2.5579"
                        z3="-0.6625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6544"
                        y3="2.1027"
                        z3="0.1503"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0807"
                        y3="-2.5533"
                        z3="-0.3954"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9531"
                        y3="2.3656"
                        z3="0.2747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6548"
                        y3="-2.4349"
                        z3="-0.3287"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.0325"
                        y3="-1.7989"
                        z3="-0.2107"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1830"
                        y3="-0.5994"
                        z3="-0.2183"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9946"
                        y3="-4.5965"
                        z3="1.0549"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4062"
                        y3="-3.1511"
                        z3="1.9013"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2982"
                        y3="-4.1116"
                        z3="0.8834"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.0279"
                        y3="0.8715"
                        z3="-0.9765"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.2028"
                        y3="2.2760"
                        z3="0.1022"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.0567"
                        y3="0.6439"
                        z3="0.7957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 Br 1 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.14629999999977</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/C16H14BrNOS/c1-9(19)18-15-7-11-5-10-6-12(17)3-4-13(10)14(11)8-16(15)20-2/h3-4,6-8,18H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s2s11s12;s9;s1s13;s15s16;s3s4;s2;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/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-22939.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=000178947.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178947</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">16 14 19 18 12 18 28 6 8 21 22 7 10 9 11 9 13 15 12 23 14 24 14 16 25 17 26 17 27 20 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8916 1.7936 1.8128 1.2267 1.3993 1.3891 1.0177 1.5146 1.5145 1.0938 1.0939 1.4131 1.3838 1.4472 1.3848 1.4131 1.3838 1.3848 1.396 1.0776 1.3984 1.0858 1.4056 1.3961 1.0851 1.3982 1.0849 1.4055 1.0879 1.5083 1.0933 1.0934 1.093 1.0937 1.0936 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 12 12 18 6 6 6 8 8 21 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 14 4 4 10 8 8 16 2 2 11 9 9 17 1 1 13 15 15 16 3 3 4 2 2 2 29 29 30 18 18 18 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">19 18 28 28 8 21 22 21 22 22 7 10 10 9 11 11 9 13 13 8 15 15 12 23 23 14 24 24 10 14 14 16 25 25 11 12 12 17 26 26 13 17 17 16 27 27 4 20 20 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">101.3803 127.0489 115.3558 117.5953 101.7514 110.7459 110.7452 110.74 110.7535 111.6985 110.4981 128.0074 121.4945 108.626 120.5313 130.8427 110.4991 128.0071 121.4938 108.6255 130.8414 120.5331 117.9653 115.7476 126.287 118.2605 120.1059 121.6309 117.8854 121.3094 120.8052 117.9621 120.3976 121.6403 117.5445 121.5123 120.9432 118.2581 121.6427 120.0992 119.5953 119.5997 120.8049 120.948 118.6601 120.3919 128.2202 120.7317 111.0481 109.0556 110.4139 110.9426 108.5585 108.3518 109.4585 109.8425 109.7865 109.871 108.8992 109.5528 108.8666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">19 19 14 14 14 18 18 28 28 12 12 28 28 8 8 21 21 22 22 6 6 21 21 22 22 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 23 23 7 7 24 24 4 4 10 10 8 8 25 25 9 9 26 26 1 1 13 13 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">14 14 19 19 19 12 12 12 12 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">11 12 29 30 31 10 14 10 14 3 20 3 20 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 23 12 23 8 15 8 15 14 24 14 24 7 15 7 15 16 25 16 25 17 26 17 26 4 14 4 14 2 12 2 12 2 11 2 11 1 17 1 17 16 27 16 27 15 27 15 27 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">59.9988 -119.9662 173.6273 54.4284 -67.107 0.0051 -179.9299 -179.983 0.082 0.0778 179.9953 -179.9344 -0.0168 -0.0209 179.9681 -117.769 62.22 117.7425 -62.2685 0.0233 -179.9577 117.7756 -62.2053 -117.7341 62.2849 0.0116 179.9913 -179.9782 0.0015 -179.9855 -0.0136 0.0025 179.9743 0.0038 179.9683 -179.9731 -0.0085 0.0092 179.4141 179.9838 -0.6113 -0.0178 -179.9866 179.9646 -0.0042 179.9705 0.011 -0.0086 -179.968 -179.9398 0.017 0.0212 179.9779 -179.9527 -0.0173 0.0788 -179.9859 -179.9893 -0.0241 0.6154 -179.4194 -0.0744 179.9619 179.9925 0.0288 -179.8712 0.0041 0.0877 179.963 -0.0257 179.9609 -179.9832 0.0035 179.8886 -0.0978 0.0133 -179.9732 119.1804 -0.5405 -120.239 -60.7442 179.5348 59.8363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11476 NPrTT= 57399 LenC2= 10054 LenP2D= 32008.</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= 237 RedAO= T EigKep= 2.16D-04 NBF= 237</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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 9 out of a maximum of 190</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="96">0.00204 0.00384 0.00597 0.00878 0.01142 0.01379 0.01547 0.01747 0.01814 0.01835 0.01874 0.01928 0.01953 0.02023 0.02057 0.02089 0.02096 0.02186 0.02205 0.02210 0.02218 0.02222 0.02229 0.03061 0.03795 0.04894 0.06742 0.07158 0.07418 0.08485 0.09283 0.09836 0.10297 0.12820 0.15652 0.15966 0.16000 0.16000 0.16000 0.16001 0.16021 0.16122 0.16144 0.16170 0.16273 0.18737 0.21466 0.22474 0.22979 0.23088 0.23669 0.23935 0.24033 0.24516 0.24888 0.24984 0.25001 0.25006 0.25033 0.25183 0.25307 0.26312 0.30123 0.30243 0.31940 0.34317 0.34348 0.34389 0.34411 0.34422 0.34429 0.34460 0.34626 0.35095 0.35286 0.35399 0.35490 0.36093 0.37610 0.37875 0.40148 0.41148 0.42793 0.42903 0.43835 0.44410 0.44944 0.45552 0.46176 0.46894 0.47215 0.47482 0.47932 0.51878 0.63146 0.88985</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.69817473D-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">0.00159187 0.00000205 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000142 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">3.71737 3.50113 3.58977 2.39366 2.67661 2.64038 1.94894 2.88087 2.88120 2.09258 2.09257 2.69764 2.64780 2.78181 2.66647 2.70145 2.65587 2.66870 2.69351 2.06341 2.66317 2.06873 2.71232 2.67198 2.06762 2.67268 2.06991 2.67008 2.06666 2.88864 2.08116 2.07973 2.07817 2.08961 2.07732 2.08973 1.73222 2.25243 1.97338 2.05676 1.79500 1.95135 1.95085 1.95555 1.95464 1.85892 1.91783 2.24282 2.12251 1.89934 2.09120 2.29264 1.92080 2.25232 2.11007 1.89180 2.29172 2.09966 2.07389 2.13847 2.07083 2.08073 2.12259 2.07986 2.14307 2.05361 2.08646 2.05534 2.12135 2.10650 2.07829 2.09331 2.11138 2.08218 2.11633 2.08467 2.07399 2.07333 2.13586 2.08326 2.10358 2.09634 2.16160 2.14033 1.98125 1.85859 1.92147 1.90637 1.92567 1.92406 1.92650 1.94029 1.89574 1.94393 1.89966 1.88330 1.90014 1.58719 -1.57612 3.10922 1.02159 -1.09641 -0.04981 3.10209 3.05279 -0.07849 -0.02892 3.11542 -3.12994 0.01440 0.00061 -3.13422 -2.10056 1.04779 2.10046 -1.03437 0.00050 3.14143 2.09877 -1.04348 -2.09673 1.04420 -0.00147 3.13982 3.13391 -0.00799 3.13872 -0.00227 0.00460 -3.13639 0.00178 -3.13978 -3.13947 0.00217 -0.00392 3.13601 3.13729 -0.00596 -0.00139 3.14017 3.14080 -0.00083 -3.14081 0.00067 0.00006 3.14155 -3.14089 0.00226 0.00075 -3.13929 -3.12077 0.01032 0.02024 -3.13185 3.13866 0.01901 -0.00132 -3.12096 -0.01023 3.10923 3.14132 -0.02240 -3.14030 0.00078 0.00141 -3.14070 0.00007 -3.14108 3.14014 -0.00101 3.14022 -0.00181 -0.00086 3.14029 2.07616 -0.01355 -2.10608 -1.06814 3.12534 1.03281</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00001 0.00002 -0.00005 0.00000 -0.00007 0.00000 -0.00002 -0.00005 -0.00004 0.00000 -0.00001 -0.00005 -0.00007 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00010 0.00000 0.00002 -0.00006 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00006 0.00008 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00001 0.00001 0.00001 0.00001 -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 -0.00008 -0.00008 -0.00008 0.00005 0.00006 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00004 0.00006 0.00004 0.00006 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00005 0.00007 0.00000 0.00001 0.00004 0.00005 0.00003 0.00004 0.00006 0.00002 0.00004 0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 0.00002 0.00001 -0.00006 0.00001 0.00000 0.00005 -0.00001 0.00003 0.00002 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00006 -0.00008 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00004 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00023 -0.00004 -0.00010 -0.00001 -0.00005 -0.00003 -0.00254 -0.00223 0.00061 0.00060 0.00058 0.00159 0.00134 0.00035 0.00010 0.00061 -0.00175 0.00191 -0.00045 -0.00025 -0.00012 -0.00031 -0.00018 -0.00023 -0.00010 0.00014 0.00019 0.00021 0.00026 0.00014 0.00019 0.00027 0.00013 0.00015 0.00001 -0.00022 0.00007 -0.00008 0.00021 -0.00017 -0.00017 -0.00001 -0.00001 0.00008 0.00011 -0.00010 -0.00007 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00003 0.00002 0.00001 0.00004 0.00001 0.00004 -0.00020 0.00005 -0.00048 -0.00023 0.00020 -0.00011 0.00018 -0.00014 -0.00003 0.00028 -0.00027 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00006 0.00235 0.00225 0.00238</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">0.00008 0.00005 -0.00024 -0.00005 0.00001 0.00012 -0.00008 -0.00009 -0.00002 0.00001 -0.00008 -0.00014 -0.00004 -0.00002 -0.00007 -0.00010 -0.00006 -0.00005 -0.00006 -0.00001 -0.00017 0.00002 0.00011 -0.00007 -0.00004 -0.00006 -0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00006 0.00001 -0.00007 0.00026 0.00006 0.00013 -0.00011 0.00001 -0.00005 0.00008 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00009 0.00011 0.00000 0.00009 -0.00009 0.00000 0.00017 -0.00016 0.00010 -0.00006 -0.00005 0.00006 -0.00008 0.00002 -0.00004 0.00006 -0.00002 0.00021 -0.00011 -0.00011 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00008 0.00005 -0.00012 -0.00021 0.00030 0.00015 -0.00005 -0.00011 -0.00008 -0.00046 0.00006 0.00009 0.00002 0.00014 0.00016 0.00003 -0.00061 -0.00151 -0.00149 -0.00168 -0.00251 -0.00204 -0.00001 0.00046 0.00197 0.00087 -0.00064 -0.00174 0.00041 0.00028 0.00047 0.00033 0.00046 0.00033 -0.00024 -0.00034 -0.00031 -0.00041 -0.00035 -0.00045 -0.00044 0.00001 -0.00031 0.00013 0.00037 -0.00002 0.00022 -0.00017 0.00028 0.00023 -0.00024 -0.00029 -0.00040 -0.00058 0.00016 -0.00002 -0.00001 0.00004 0.00009 0.00013 0.00003 0.00007 -0.00008 -0.00004 -0.00003 -0.00008 -0.00009 -0.00014 0.00019 -0.00029 0.00056 0.00009 -0.00032 0.00033 -0.00015 0.00050 0.00021 -0.00043 0.00067 0.00002 0.00006 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00005 0.00003 -0.00002 0.00000 0.00004 0.00006 -0.00378 -0.00357 -0.00386 -0.00270 -0.00249 -0.00277</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00012 0.00010 -0.00021 0.00000 -0.00002 0.00009 -0.00004 -0.00006 -0.00001 0.00002 -0.00003 -0.00007 -0.00003 0.00000 -0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 -0.00012 0.00003 0.00012 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00028 0.00007 0.00007 -0.00010 0.00000 0.00000 0.00008 0.00000 0.00003 -0.00010 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00007 -0.00001 0.00006 -0.00005 0.00002 0.00023 -0.00024 0.00008 -0.00004 -0.00003 0.00006 -0.00005 -0.00001 -0.00005 0.00007 -0.00001 0.00017 -0.00011 -0.00007 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00005 -0.00008 -0.00023 0.00029 0.00015 -0.00003 -0.00011 -0.00006 -0.00023 0.00001 -0.00001 0.00001 0.00009 0.00012 -0.00252 -0.00284 -0.00090 -0.00089 -0.00109 -0.00092 -0.00070 0.00034 0.00056 0.00258 -0.00087 0.00127 -0.00219 0.00016 0.00015 0.00016 0.00015 0.00023 0.00022 -0.00010 -0.00015 -0.00010 -0.00015 -0.00021 -0.00026 -0.00017 0.00013 -0.00016 0.00014 0.00015 0.00005 0.00014 0.00004 0.00010 0.00006 -0.00024 -0.00029 -0.00032 -0.00047 0.00006 -0.00009 0.00000 0.00004 0.00005 0.00009 0.00001 0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00007 -0.00009 -0.00002 -0.00024 0.00008 -0.00014 -0.00011 0.00022 0.00003 0.00036 0.00018 -0.00015 0.00039 0.00006 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00376 -0.00364 -0.00380 -0.00035 -0.00023 -0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">3.71749 3.50123 3.58956 2.39366 2.67659 2.64047 1.94890 2.88080 2.88118 2.09260 2.09253 2.69757 2.64777 2.78180 2.66643 2.70140 2.65584 2.66869 2.69350 2.06342 2.66305 2.06876 2.71244 2.67194 2.06760 2.67264 2.06990 2.67006 2.06664 2.88865 2.08118 2.07972 2.07817 2.08959 2.07732 2.08969 1.73250 2.25250 1.97345 2.05666 1.79501 1.95134 1.95092 1.95555 1.95467 1.85882 1.91784 2.24283 2.12250 1.89934 2.09120 2.29264 1.92079 2.25226 2.11014 1.89179 2.29178 2.09961 2.07390 2.13870 2.07059 2.08081 2.12255 2.07983 2.14313 2.05355 2.08645 2.05528 2.12142 2.10649 2.07846 2.09320 2.11131 2.08220 2.11634 2.08464 2.07396 2.07333 2.13589 2.08325 2.10360 2.09634 2.16163 2.14038 1.98117 1.85835 1.92177 1.90652 1.92563 1.92394 1.92644 1.94006 1.89576 1.94392 1.89967 1.88339 1.90026 1.58467 -1.57896 3.10831 1.02070 -1.09750 -0.05073 3.10139 3.05313 -0.07793 -0.02634 3.11455 -3.12867 0.01221 0.00077 -3.13407 -2.10040 1.04795 2.10069 -1.03415 0.00040 3.14128 2.09868 -1.04363 -2.09694 1.04394 -0.00164 3.13995 3.13375 -0.00785 3.13887 -0.00222 0.00474 -3.13635 0.00188 -3.13972 -3.13971 0.00187 -0.00424 3.13555 3.13735 -0.00605 -0.00139 3.14021 3.14085 -0.00073 -3.14080 0.00071 0.00001 3.14152 -3.14091 0.00222 0.00067 -3.13938 -3.12079 0.01008 0.02032 -3.13199 3.13855 0.01923 -0.00128 -3.12060 -0.01005 3.10908 -3.14147 -0.02234 -3.14028 0.00077 0.00140 -3.14073 0.00009 -3.14108 3.14018 -0.00099 3.14022 -0.00180 -0.00083 3.14033 2.07241 -0.01719 -2.10988 -1.06849 3.12511 1.03242</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">0.000104 0.000027 0.008135 0.001592</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.060206e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">16 14 19 18 12 18 28 6 8 21 22 7 10 9 11 9 13 15 12 23 14 24 14 16 25 17 26 17 27 20 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9671 1.8527 1.8996 1.2667 1.4164 1.3972 1.0313 1.5245 1.5247 1.1073 1.1073 1.4275 1.4012 1.4721 1.411 1.4295 1.4054 1.4122 1.4253 1.0919 1.4093 1.0947 1.4353 1.414 1.0941 1.4143 1.0953 1.4129 1.0936 1.5286 1.1013 1.1005 1.0997 1.1058 1.0993 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 12 12 18 6 6 6 8 8 21 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 14 4 4 10 8 8 16 2 2 11 9 9 17 1 1 13 15 15 16 3 3 4 2 2 2 29 29 30 18 18 18 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">19 18 28 28 8 21 22 21 22 22 7 10 10 9 11 11 9 13 13 8 15 15 12 23 23 14 24 24 10 14 14 16 25 25 11 12 12 17 26 26 13 17 17 16 27 27 4 20 20 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">99.249 129.0546 113.0666 117.8436 102.8462 111.8039 111.7752 112.0449 111.9928 106.5083 109.8838 128.5044 121.6107 108.8242 119.817 131.3589 110.0535 129.0486 120.8979 108.3923 131.3059 120.3018 118.8249 122.5253 118.6498 119.217 121.6157 119.1672 122.7889 117.663 119.5455 117.7621 121.5444 120.6935 119.0771 119.9379 120.9731 119.3002 121.2567 119.443 118.831 118.793 122.376 119.3619 120.5265 120.1116 123.8507 122.632 113.5171 106.4891 110.0921 109.2269 110.3325 110.2403 110.3805 111.1706 108.6182 111.3788 108.8423 107.9049 108.8701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">19 19 14 14 14 18 18 28 28 12 12 28 28 8 8 21 21 22 22 6 6 21 21 22 22 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 23 23 7 7 24 24 4 4 10 10 8 8 25 25 9 9 26 26 1 1 13 13 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 14 19 19 19 12 12 12 12 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">11 12 29 30 31 10 14 10 14 3 20 3 20 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 23 12 23 8 15 8 15 14 24 14 24 7 15 7 15 16 25 16 25 17 26 17 26 4 14 4 14 2 12 2 12 2 11 2 11 1 17 1 17 16 27 16 27 15 27 15 27 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">90.9391 -90.3049 178.1451 58.5327 -62.8197 -2.8538 177.7369 174.9121 -4.4972 -1.657 178.5004 -179.3323 0.8251 0.0349 -179.5775 -120.3535 60.0341 120.3472 -59.2652 0.0285 179.9908 120.2509 -59.7868 -120.1339 59.8284 -0.0841 179.8985 179.5597 -0.4576 179.8356 -0.1298 0.2635 -179.7019 0.1018 -179.896 -179.8781 0.1241 -0.2247 179.6804 179.7534 -0.3415 -0.0796 179.9185 179.9545 -0.0474 -179.955 0.0386 0.0037 179.9973 -179.9595 0.1294 0.0429 -179.8681 -178.8072 0.5914 1.1595 -179.4418 179.8321 1.0894 -0.0754 -178.8181 -0.5862 178.1457 -180.0154 -1.2835 -179.9258 0.0448 0.0805 -179.9488 0.004 -179.9707 179.9167 -0.058 179.9215 -0.1037 -0.0492 179.9256 118.9554 -0.7762 -120.6694 -61.1998 179.0686</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</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="6.4802"
                                 y3="0.7782"
                                 z3="0.1289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.7882"
                                 y3="-2.7374"
                                 z3="-0.4540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.7142"
                                 y3="2.5586"
                                 z3="0.1681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.5946"
                                 y3="0.2238"
                                 z3="-0.1096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.1267" y3="1.8404" z3="0.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.0031" y3="0.8345" z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5233"
                                 y3="-0.4708"
                                 z3="-0.1266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3495" y3="0.9511" z3="0.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9684"
                                 y3="-0.3990"
                                 z3="-0.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3600"
                                 y3="1.0731"
                                 z3="0.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3266"
                                 y3="-1.5545"
                                 z3="-0.2714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2166"
                                 y3="-0.0195"
                                 z3="-0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.6805"
                                 y3="1.3235"
                                 z3="0.1434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.7052"
                                 y3="-1.3202"
                                 z3="-0.2654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9271"
                                 y3="-1.3929"
                                 z3="-0.1983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6468"
                                 y3="0.3213"
                                 z3="0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2739"
                                 y3="-1.0233"
                                 z3="-0.1303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.2268"
                                 y3="1.4530"
                                 z3="0.0278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3207"
                                 y3="-3.7386"
                                 z3="0.9831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.7265"
                                 y3="1.2987"
                                 z3="-0.0159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.0801"
                                 y3="2.3406"
                                 z3="1.1346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1095"
                                 y3="2.5579"
                                 z3="-0.6625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.6544"
                                 y3="2.1027"
                                 z3="0.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0807"
                                 y3="-2.5533"
                                 z3="-0.3954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9531"
                                 y3="2.3656"
                                 z3="0.2747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.6548"
                                 y3="-2.4349"
                                 z3="-0.3287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.0325"
                                 y3="-1.7989"
                                 z3="-0.2107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.1830"
                                 y3="-0.5994"
                                 z3="-0.2183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.9946"
                                 y3="-4.5965"
                                 z3="1.0549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.4062"
                                 y3="-3.1511"
                                 z3="1.9013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.2982"
                                 y3="-4.1116"
                                 z3="0.8834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.0279"
                                 y3="0.8715"
                                 z3="-0.9765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.2028"
                                 y3="2.2760"
                                 z3="0.1022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.0567"
                                 y3="0.6439"
                                 z3="0.7957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Br 1 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.14629999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNOS/c1-9(19)18-15-7-11-5-10-6-12(17)3-4-13(10)14(11)8-16(15)20-2/h3-4,6-8,18H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s2s11s12;s9;s1s13;s15s16;s3s4;s2;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.929877 0.000000 10.348775 5.412218 0.000000 10.092861 3.088300 2.354297 0.000000 5.457966 6.055030 4.893889 4.997838 0.000000 6.478210 4.558218 4.100231 3.651573 1.514567 0.000000 6.091793 4.026251 5.217329 4.176106 2.406160 1.413080 0.000000 4.134659 6.346777 6.273839 5.991296 1.514502 2.349886 2.323302 0.000000 4.668181 5.312515 6.411563 5.597775 2.406143 2.323287 1.447245 1.413108 0.000000 7.846368 4.098039 2.787120 2.394626 2.605785 1.383843 2.440281 3.711787 3.641531 0.000000 7.206543 2.737165 5.346642 3.724024 3.718350 2.429546 1.384811 3.682393 2.575579 2.839549 0.000000 8.736738 2.797860 2.995006 1.399328 3.835970 2.382368 2.776840 4.672049 4.202228 1.396003 2.439776 0.000000 2.852347 7.661062 7.497177 7.362094 2.605660 3.711723 3.641473 1.383772 2.440235 5.047990 4.950939 6.053650 0.000000 8.459287 1.793576 4.389657 2.445003 4.265276 2.764814 2.388924 4.660016 3.791208 2.436044 1.398381 1.405596 6.013487 0.000000 4.176752 5.876880 7.736631 6.719684 3.718361 3.682399 2.575590 2.429616 1.384839 4.951010 3.258531 5.324534 2.839577 4.633356 0.000000 1.891626 8.054665 8.656129 8.243311 3.835912 4.671999 4.202142 2.382353 2.776746 6.053670 5.324424 6.873595 1.396103 6.567717 2.439676 0.000000 2.860131 7.274351 8.759497 7.966742 4.265169 4.659899 3.791078 2.764780 2.388804 6.013436 4.633215 6.567679 2.436084 5.987991 1.398248 1.405548 0.000000 10.728720 4.456585 1.226701 1.389060 5.369201 4.274882 5.127211 6.595599 6.467248 2.891863 4.934180 2.495959 7.909205 3.759664 7.702503 8.945482 8.855448 0.000000 9.929098 1.812792 6.500830 4.303188 6.609264 5.218724 4.471944 6.680376 5.541650 4.998380 3.212553 3.879477 7.895844 2.790385 5.868340 8.119159 7.218120 5.612355 0.000000 12.218650 5.011551 2.381293 2.389391 6.876903 5.748505 6.496413 8.083996 7.880343 4.372565 6.112688 3.750607 9.408381 4.805387 9.064368 10.419388 10.267072 1.508250 6.162132 0.000000 5.710832 6.578258 4.895606 5.280312 1.093791 2.159611 3.131233 2.159480 3.131203 2.963239 4.373493 4.242883 2.962946 4.808259 4.373449 4.242631 4.807926 5.493271 6.967429 6.981333 0.000000 5.712973 6.578430 4.894689 5.280367 1.093870 2.159662 3.131109 2.159710 3.131123 2.963548 4.373463 4.243195 2.963656 4.808314 4.373554 4.243413 4.808498 5.493033 7.356642 6.981015 1.810429 0.000000 8.241752 5.007719 2.109725 2.713335 2.793471 2.090895 3.382596 4.166889 4.409418 1.077599 3.913566 2.211485 5.391508 3.448425 5.773291 6.549119 6.707858 2.656004 5.937870 4.154039 2.915979 2.916675 0.000000 7.233767 2.875398 6.391425 4.615387 4.550882 3.414421 2.145916 4.201215 2.880129 3.925221 1.085758 3.431596 5.317748 2.174138 3.080157 5.413043 4.471477 5.897804 3.011963 6.978932 5.223979 5.220550 4.998669 0.000000 2.987864 8.486268 7.670469 7.855111 2.876951 4.243833 4.468751 2.147544 3.423176 5.473524 5.829343 6.626196 1.085137 6.774451 3.924631 2.171653 3.428058 8.234353 8.782007 9.742555 2.999030 3.000231 5.615038 6.296038 0.000000 5.016682 5.452839 8.108392 6.794975 4.566733 4.224237 2.905482 3.423703 2.161255 5.343533 3.109201 5.441505 3.924348 4.500685 1.084857 3.420480 2.157188 7.911971 5.308112 9.180621 5.237015 5.237120 6.276023 2.577685 5.009439 0.000000 2.975333 7.880566 9.779369 8.861625 5.351582 5.681925 4.701469 3.852663 3.370757 7.012159 5.365013 7.464898 3.420917 6.754905 2.144225 2.169381 1.087885 9.816638 7.697866 11.197730 5.879350 5.880116 7.750318 5.012340 4.329408 2.464118 0.000000 10.757424 2.563604 3.215905 1.017688 5.855846 4.431448 4.708950 6.720420 6.155914 3.290629 3.973268 2.052681 8.103271 2.580942 7.154269 8.881391 8.467975 2.067566 3.842668 2.454820 6.178524 6.178706 3.719009 4.693424 8.673546 7.080731 9.293239 0.000000 10.932370 2.403255 7.245667 4.995133 7.695082 6.288623 5.549141 7.764928 6.600819 5.988881 4.258058 4.788004 8.968511 3.760304 6.848364 9.143764 8.185570 6.258570 1.093293 6.585080 8.045675 8.424876 6.891569 3.966801 9.866615 6.205045 8.594338 4.360062 0.000000 9.876685 2.421675 6.108643 4.104383 6.357526 5.021727 4.458515 6.540454 5.540144 4.737105 3.405069 3.729874 7.756299 2.922017 5.995305 8.079087 7.299224 5.293612 1.093416 5.873735 6.549877 7.178154 5.588705 3.437567 8.574410 5.576698 7.850048 3.763097 1.775328 0.000000 9.218618 2.428408 7.130237 5.005516 6.467258 5.186287 4.194447 6.291981 5.040811 5.254829 2.969231 4.311304 7.407791 3.045867 5.139510 7.463722 6.450851 6.346142 1.092966 7.049108 6.881155 7.257345 6.267523 2.442334 8.360669 4.461695 6.828133 4.676683 1.772657 1.785034 0.000000 12.557196 4.877789 3.083768 2.663077 7.309277 6.113373 6.741092 8.443595 8.144534 4.779433 6.235981 4.007558 9.783226 4.898464 9.269581 10.736972 10.508730 2.142597 6.231885 1.093661 7.559012 7.340642 4.681136 7.027227 10.169474 9.313496 11.403944 2.478320 6.574688 6.130233 7.117624 0.000000 12.771163 6.091226 2.505461 3.325521 7.342684 6.371608 7.268953 8.654357 8.600157 4.990480 7.024388 4.605071 9.929178 5.770285 9.844095 11.024459 10.986386 2.141831 7.212635 1.093583 7.355995 7.357579 4.551954 7.940536 10.157760 10.041680 11.955529 3.528489 7.644046 6.863261 8.091156 1.779552 0.000000 12.555338 4.866008 3.089865 2.656688 7.309799 6.111838 6.737180 8.442569 8.141363 4.778023 6.229423 4.002185 9.782659 4.890723 9.265271 10.735084 10.505157 2.143093 5.761868 1.093842 7.343539 7.559376 4.682402 7.022000 10.170142 9.307713 11.399582 2.466727 6.074984 5.380569 6.727986 1.786987 1.779336 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5781701 0.0906628 0.0791534</array>
                  </module>
               </module>
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                            size="237">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="237">1.21203 0.79281 0.97074 1.35106 1.35571 0.18380 0.50777 0.54730 0.01144 0.02875 0.02033 0.74099 1.22742 0.97695 1.00819 1.06567 0.86420 1.80432 1.79375 1.79958 0.21007 0.21142 0.21088 0.77471 0.64334 0.71338 0.72435 0.40306 0.62270 1.13245 0.85924 0.97145 0.84369 1.30344 1.09144 1.01449 0.39359 0.24229 0.37575 1.15910 0.83111 0.82395 0.73409 0.98270 0.99959 1.15974 0.14019 0.13474 0.47626 1.17416 0.81412 0.72260 0.66837 0.86298 0.91951 0.94137 0.17192 0.15593 0.25750 1.17435 0.81361 0.75374 0.42741 0.94037 0.90126 0.75826 -0.10848 -0.18047 0.20673 1.17426 0.81364 0.75385 0.42189 0.92134 0.93253 0.79809 -0.04233 -0.19284 0.21239 1.17435 0.81368 0.75637 0.39378 0.92559 0.90921 0.76875 -0.08560 -0.13689 0.20051 1.17429 0.81367 0.75651 0.41040 0.92748 0.93005 0.78692 -0.06117 -0.14306 0.21009 1.17422 0.81386 0.74385 0.60071 0.93138 0.96415 0.78151 0.11281 0.24353 0.22832 1.17429 0.81391 0.74776 0.52011 0.91872 0.94975 0.78158 0.06395 0.19624 0.22065 1.17431 0.81390 0.76506 0.26655 0.83550 0.95186 0.82002 -0.06109 -0.35917 0.17383 1.17429 0.81392 0.74853 0.55340 0.92495 0.94471 0.78694 -0.00289 0.20859 0.21625 1.17426 0.81390 0.72664 0.70580 0.91003 0.86988 0.85187 0.23748 -0.00710 0.26583 1.17431 0.81399 0.75029 0.52911 0.92350 0.94792 0.77589 0.05263 0.18785 0.23898 1.17443 0.81399 0.74610 0.66015 0.79297 0.94346 0.83401 -0.06087 0.07997 0.27657 1.17436 0.81405 0.75377 0.50871 0.93732 0.91349 0.77704 0.04583 0.03742 0.22040 1.17448 0.81416 0.79223 0.21781 0.92331 0.84699 0.73965 0.04540 0.08045 0.15417 1.17420 0.81436 0.72504 0.80861 0.95215 0.91529 0.86742 0.23126 0.21722 0.16654 1.17415 0.81424 0.72694 0.71604 0.87602 0.95452 0.93085 0.15485 0.26986 0.20078 0.50997 0.23346 0.50979 0.23256 0.50919 0.15803 0.51971 0.21902 0.51746 0.21691 0.52031 0.23166 0.51657 0.23731 0.49116 0.18780 0.50848 0.22586 0.50920 0.21672 0.51203 0.22247 0.51006 0.25067 0.50807 0.22687 0.51025 0.25347</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6107 -3.1369 1.0796</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2215</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.2423 -126.7546 -136.2954</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1178 -2.5614 -4.6045</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1449 5.3428 -4.1979 7.1178 -2.5614 -4.6045</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-267.7081 -6.5854 3.3773 10.4425 -21.6640 0.9699 -43.6207 20.7581 16.0392 20.6090</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10434.9002 -2283.2832 -249.2385 -380.9512 -43.7450 -150.4328 -78.9617 -41.3136 -18.8459 -2175.0975 -1851.5400 -450.0447 -36.2499 -57.2464 -104.9530</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="6.73617"
                                 y3="0.859608"
                                 z3="0.073655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.721903"
                                 y3="-2.787084"
                                 z3="-0.637893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.841649"
                                 y3="2.359024"
                                 z3="0.423141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.544666"
                                 y3="0.091983"
                                 z3="-0.125229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.256415"
                                 y3="1.839786"
                                 z3="0.262745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.127512"
                                 y3="0.834482"
                                 z3="0.065247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.670143"
                                 y3="-0.461435"
                                 z3="-0.187719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.50643"
                                 y3="0.983032"
                                 z3="0.095307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.139439"
                                 y3="-0.372645"
                                 z3="-0.171246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.255319"
                                 y3="1.057631"
                                 z3="0.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.195506"
                                 y3="-1.555309"
                                 z3="-0.400113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.134707"
                                 y3="-0.042737"
                                 z3="-0.117684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.857259"
                                 y3="1.363639"
                                 z3="0.170267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.588846"
                                 y3="-1.349017"
                                 z3="-0.353811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.134932"
                                 y3="-1.355327"
                                 z3="-0.365363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.835642"
                                 y3="0.362012"
                                 z3="-0.02663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.497664"
                                 y3="-0.983949"
                                 z3="-0.292303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.321803"
                                 y3="1.227693"
                                 z3="0.116563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.926381"
                                 y3="-3.373937"
                                 z3="1.157199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.8239"
                                 y3="0.979308"
                                 z3="-0.019952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.211124"
                                 y3="2.318388"
                                 z3="1.260296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.212155"
                                 y3="2.658614"
                                 z3="-0.481406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.686412"
                                 y3="2.043182"
                                 z3="0.287575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.188617"
                                 y3="-2.560439"
                                 z3="-0.601583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.150056"
                                 y3="2.398073"
                                 z3="0.373615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.871418"
                                 y3="-2.39811"
                                 z3="-0.572605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.285006"
                                 y3="-1.728491"
                                 z3="-0.439875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.032601"
                                 y3="-0.780528"
                                 z3="-0.378799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.622554"
                                 y3="-4.226853"
                                 z3="1.129851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.33967"
                                 y3="-2.562656"
                                 z3="1.775432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.948992"
                                 y3="-3.692967"
                                 z3="1.547472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.083595"
                                 y3="0.655459"
                                 z3="-1.04485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.355994"
                                 y3="1.915215"
                                 z3="0.202186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.168483"
                                 y3="0.196851"
                                 z3="0.681408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Br 1 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.14629999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNOS/c1-9(19)18-15-7-11-5-10-6-12(17)3-4-13(10)14(11)8-16(15)20-2/h3-4,6-8,18H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s2s11s12;s9;s1s13;s15s16;s3s4;s2;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 10.161683 0.000000 10.689277 5.372341 0.000000 10.311371 3.037892 2.351252 0.000000 5.569939 6.168151 5.126948 5.124033 0.000000 6.608711 4.661471 4.266914 3.751329 1.524488 0.000000 6.213707 4.137303 5.355783 4.251445 2.417075 1.427530 0.000000 4.231596 6.487436 6.503763 6.120323 1.524664 2.383741 2.353410 0.000000 4.765328 5.447928 6.602177 5.703249 2.421350 2.358164 1.472069 1.429543 0.000000 7.993986 4.180607 2.913249 2.494875 2.635716 1.401156 2.469385 3.762492 3.693746 0.000000 7.355570 2.820725 5.412404 3.742459 3.751550 2.456014 1.411035 3.740197 2.627365 2.863734 0.000000 8.918704 2.854270 2.995764 1.416400 3.897221 2.433231 2.836793 4.757911 4.287194 1.425344 2.475508 0.000000 2.924296 7.820933 7.767105 7.516176 2.645687 3.768561 3.690089 1.405425 2.466215 5.122207 5.026977 6.161531 0.000000 8.623609 1.852717 4.407760 2.440074 4.317883 2.808765 2.432780 4.734072 3.858334 2.471703 1.409289 1.435300 6.106817 0.000000 4.250599 6.035455 7.942974 6.838815 3.759268 3.745032 2.627886 2.464783 1.412215 5.031244 3.336618 5.436298 2.863814 4.723796 0.000000 1.967146 8.210173 8.915478 8.385237 3.883095 4.732670 4.249165 2.413663 2.798240 6.131866 5.397042 6.982685 1.413952 6.656479 2.440575 0.000000 2.922933 7.449354 9.012851 8.115702 4.334427 4.746870 3.864438 2.825646 2.439175 6.117101 4.729051 6.701099 2.476946 6.097759 1.414319 1.412948 0.000000 11.064180 4.387176 1.266669 1.397226 5.613603 4.466951 5.278756 6.832648 6.662700 3.071240 5.003836 2.540128 8.180368 3.785464 7.906146 9.199387 9.101733 0.000000 10.604803 1.899622 5.851786 3.746932 6.743793 5.313136 4.819383 7.044588 6.036146 4.852678 3.631846 3.653624 8.332852 2.858750 6.567533 8.695273 7.932814 4.919870 0.000000 12.560988 4.918327 2.455456 2.448129 7.138011 5.953783 6.654057 8.331128 8.078703 4.570831 6.184466 3.829396 9.690651 4.844403 9.264475 10.677403 10.510149 1.528602 5.360227 0.000000 5.836290 6.718457 5.121816 5.430846 1.107348 2.191879 3.180696 2.195038 3.186337 3.003111 4.443095 4.320686 3.016909 4.888254 4.454210 4.315174 4.910941 5.754218 7.037907 7.274870 0.000000 5.836030 6.719890 5.142849 5.416807 1.107338 2.191514 3.180367 2.194383 3.185056 2.998306 4.443564 4.316373 3.016324 4.891113 4.452219 4.314031 4.909032 5.747156 7.496944 7.248384 1.774621 0.000000 8.508025 5.025953 2.182471 2.725929 2.949952 2.191051 3.471652 4.329066 4.547953 1.091908 3.955358 2.171696 5.586397 3.453680 5.934775 6.742570 6.909601 2.763974 5.624851 4.283130 3.068817 3.061336 0.000000 7.417757 2.919557 6.441601 4.604308 4.609689 3.460330 2.192936 4.291165 2.962657 3.958267 1.094726 3.459886 5.427068 2.165250 3.192000 5.519614 4.598789 5.933764 3.668556 7.001318 5.321190 5.319829 5.049719 0.000000 3.024042 8.667919 7.991955 8.048331 2.949091 4.326751 4.538907 2.186619 3.466459 5.575807 5.925521 6.759969 1.094137 6.892374 3.957850 2.185354 3.464441 8.556183 9.165483 10.082043 3.070811 3.070864 5.847881 6.421126 0.000000 5.095751 5.607210 8.287769 6.896872 4.611487 4.287835 2.957103 3.465753 2.190751 5.424460 3.185293 5.551218 3.959103 4.587202 1.095347 3.431404 2.173268 8.084790 6.128535 9.344567 5.325547 5.322774 6.421745 2.687864 5.053080 0.000000 3.011287 8.079011 10.037351 9.020877 5.427322 5.781326 4.792282 3.919090 3.435850 7.129516 5.483392 7.615623 3.460058 6.884856 2.183488 2.177820 1.093630 10.066748 8.525550 11.441866 5.988683 5.986361 7.959609 5.166378 4.356422 2.508268 0.000000 10.902347 2.410669 3.245976 1.031336 5.937281 4.484637 4.717428 6.789244 6.188984 3.364752 3.914592 2.052929 8.194437 2.509132 7.190556 8.948472 8.533128 2.088533 3.210729 2.536641 6.307659 6.272614 3.731219 4.586545 8.810534 7.093632 9.365904 0.000000 11.588390 2.451331 6.627309 4.498182 7.833283 6.388543 5.860171 8.110340 7.053250 5.881305 4.606798 4.612684 9.387332 3.823501 7.492993 9.692069 8.858718 5.591759 1.101304 5.768196 8.137668 8.566225 6.615997 4.505532 10.240850 6.958041 9.383521 3.784352 0.000000 10.776385 2.501228 5.128705 3.271337 6.541690 5.146516 4.934338 7.040710 6.213400 4.500822 3.953923 3.374288 8.353929 3.011973 6.925396 8.867741 8.257823 4.252432 1.100544 4.684048 6.693256 7.285196 5.114756 4.254293 9.092300 6.642136 8.943626 2.880424 1.807305 0.000000 9.916154 2.488742 6.439943 4.435082 6.522002 5.196793 4.507056 6.620010 5.540198 5.014375 3.381920 4.016393 7.821669 3.039520 5.913525 8.059275 7.230693 5.647178 1.099719 6.269121 6.797440 7.379144 5.878749 3.235804 8.699259 5.422890 7.754962 4.066232 1.805616 1.806530 0.000000 12.870085 4.828839 3.175445 2.758509 7.549052 6.312069 6.898920 8.671550 8.332975 4.978466 6.322402 4.115924 10.039851 4.969731 9.459715 10.970534 10.733920 2.186376 5.572526 1.105774 7.828918 7.586703 4.799619 7.062515 10.477421 9.473097 11.631607 2.590803 5.884133 5.083245 6.536351 0.000000 13.135280 6.001997 2.562756 3.366741 7.613024 6.574388 7.427456 8.911955 8.806029 5.173272 7.096402 4.664243 10.228186 5.804313 10.054662 11.301218 11.245069 2.148942 6.375690 1.099269 7.651367 7.635236 4.672115 7.969282 10.518538 10.215195 12.214815 3.605930 6.786550 5.623580 7.258317 1.793400 0.000000 12.935945 4.745876 3.186824 2.747013 7.616011 6.358127 6.924993 8.730161 8.370957 5.021745 6.317927 4.119138 10.106342 4.943123 9.489917 11.028117 10.775393 2.189043 4.846455 1.105840 7.700301 7.866780 4.863435 7.047087 10.555206 9.488213 11.668188 2.577072 5.123672 4.100482 5.803865 1.788154 1.793764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6202480 0.0845200 0.0754467</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11476 NPrTT= 57399 LenC2= 9989 LenP2D= 31671.</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= 237 RedAO= T EigKep= 2.55D-04 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 226 227 227 227 227 MxSgAt= 34 MxSgA2= 34.</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">-1158.08761518154</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.07967803766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007937143889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.33596302024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256284982585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.31477419396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021188826283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.45283474266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138060548707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46496546386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012130721198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46554548113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000580017272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46578350962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238028491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579095108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007441452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579225417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001303090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579243884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579245575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579245720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579245758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579245761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.46579245759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1158.46579246</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">1.146088687184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.744102328748e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.922561180863e+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">IVT=      189969 IEndB=      189969 NGot=   402653184 MDV=   402536262</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402536262 LenY=   402479652</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.02711375e+00 -1.23416178e+00 4.24737201e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025877913 0.005995716 0.001166478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027959722 -0.001876018 -0.026562487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030302434 0.045132637 0.005807889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002187952 -0.004242190 -0.000812705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000353963 -0.012870079 -0.001721476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003493245 0.001757326 0.000426031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005650556 0.004706548 0.001728821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006534109 0.006227480 0.000588566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005764258 0.003937095 0.000251544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029313696 0.011956770 0.001364311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445674 -0.002195384 -0.001456655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015088917 0.011644282 0.000732956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002160761 0.010401431 0.001281122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008361153 -0.009087166 0.001696856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006117348 -0.007711015 -0.000691161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010446776 -0.010450467 -0.001398043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010907140 -0.008855059 -0.000904610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033824155 -0.034577346 -0.004574430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006533003 -0.009197669 0.019855551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007394177 0.001138121 0.000275526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756545 0.009359401 0.003642443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000606346 0.009890688 -0.001281198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014774284 0.003713670 0.000137780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000686927 -0.006651867 -0.001602423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003461467 0.005782531 0.000747575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893730 -0.006789995 -0.000947566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005216651 -0.001553681 -0.000123598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867784 -0.005877555 0.000274609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004552538 -0.003605362 -0.002226054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383459 0.002033257 0.005215421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005088258 -0.001933346 0.000279005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005306210 -0.004110291 -0.005378262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000915869 0.003206058 0.000338405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005482327 -0.005298524 0.003869782</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045132637</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010664935</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">-1158.48786579134</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48788690224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021110899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48788689984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48788695823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48788702741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48788702926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48788702937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48788702939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1158.48788703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.144762247258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.694185600865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.898350091380e+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">IVT=      189969 IEndB=      189969 NGot=   402653184 MDV=   402536262</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402536262 LenY=   402479652</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">Fock matrices will be formed incrementally for  20 cycles.</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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string" dictRef="x:label" size="237">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="237">-88.101959 -18.745331 -14.045905 -10.015369 -9.969596 -9.964737 -9.948218 -9.933320 -9.927870 -9.925356 -9.924334 -9.923257 -9.923007 -9.922981 -9.921237 -9.921216 -9.919507 -9.910278 -9.909659 -7.702704 -5.725976 -5.721237 -5.711683 -0.957969 -0.872393 -0.822646 -0.791664 -0.764572 -0.738437 -0.718431 -0.708698 -0.685452 -0.681556 -0.647558 -0.641755 -0.597281 -0.593372 -0.558520 -0.541508 -0.526785 -0.520717 -0.481988 -0.468871 -0.439150 -0.433065 -0.419279 -0.415690 -0.410082 -0.408440 -0.403050 -0.395161 -0.393076 -0.390006 -0.379874 -0.373070 -0.366805 -0.356674 -0.352502 -0.343801 -0.342138 -0.332723 -0.324562 -0.314854 -0.310032 -0.297102 -0.291704 -0.267554 -0.254419 -0.240007 -0.231798 -0.230126 -0.219866 -0.209944 -0.190779 -0.076310 -0.062919 -0.046941 -0.046811 -0.035948 -0.006005 0.006059 0.009328 0.042978 0.051804 0.055727 0.056449 0.073184 0.087293 0.090357 0.097037 0.105216 0.107072 0.123835 0.125731 0.128129 0.133123 0.146931 0.149651 0.155467 0.160631 0.164547 0.169614 0.173931 0.178032 0.198269 0.202352 0.205344 0.211417 0.218781 0.219787 0.224946 0.229520 0.246100 0.252433 0.255110 0.258928 0.263214 0.271895 0.274259 0.279746 0.284836 0.299042 0.301054 0.305879 0.313454 0.320294 0.329315 0.331550 0.341359 0.345204 0.349517 0.358125 0.365029 0.370481 0.381466 0.386042 0.388513 0.391164 0.395424 0.397443 0.403603 0.411676 0.416127 0.430094 0.433457 0.439333 0.445833 0.452614 0.473456 0.478938 0.482598 0.483131 0.497100 0.502243 0.513617 0.519580 0.529896 0.537919 0.542980 0.562890 0.578413 0.592093 0.599946 0.603821 0.630736 0.636321 0.641974 0.650469 0.660848 0.708275 0.718795 0.728244 0.750236 0.759762 0.768855 0.787749 0.792616 0.816506 0.845770 0.858893 0.872144 0.885409 0.919390 0.939987 0.947872 0.951861 0.967430 0.980891 0.992591 1.007379 1.024019 1.031589 1.043658 1.047276 1.063076 1.075468 1.082204 1.094866 1.142837 1.161102 1.172587 1.180158 1.194742 1.217033 1.226552 1.238916 1.298679 1.374333 1.379806 1.427109 1.436894 1.484041 1.683040 5.130332 5.185314 5.187921 7.485861 7.615316 22.268135 22.404784 22.433694 22.514998 22.532931 22.567219 22.605497 22.610650 22.613266 22.650560 22.668219 22.705050 22.731457 22.752133 22.784224 22.816997 31.495243 41.538102 191.759382</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.144762247258D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4029.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T18:35:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.018262 0.205025 -0.227823 -0.441470 -0.688454 0.313204 0.207181 0.280252 0.194841 -0.594337 -0.386948 0.619230 -0.368694 -0.548594 -0.394473 -0.260779 -0.182382 0.211347 -0.872067 -0.818249 0.256575 0.257644 0.332783 0.261274 0.265627 0.248033 0.246116 0.321045 0.265653 0.274083 0.265498 0.239266 0.265057 0.236274</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="237">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="237">1.21398 0.78370 0.96117 1.34371 1.35516 0.20219 0.51994 0.55845 0.01113 0.02842 0.02201 0.74105 1.22734 0.97819 1.00729 1.07015 0.89231 1.80453 1.79743 1.79309 0.21019 0.21135 0.21214 0.77451 0.68283 0.62587 0.73903 0.56452 0.51217 1.13252 0.85920 0.97304 0.86397 1.29381 1.06902 1.01522 0.41341 0.26118 0.37902 1.15915 0.83109 0.82396 0.74907 0.96936 1.01102 1.14195 0.13200 0.16317 0.45713 1.17420 0.81413 0.72023 0.69400 0.85427 0.91461 0.93463 0.18460 0.15833 0.24447 1.17439 0.81369 0.75317 0.45088 0.92891 0.89411 0.75894 -0.13484 -0.17418 0.20077 1.17431 0.81372 0.75126 0.45544 0.90679 0.91720 0.79786 -0.05297 -0.17645 0.20665 1.17439 0.81374 0.75463 0.42922 0.91440 0.89873 0.76799 -0.08325 -0.13663 0.19804 1.17434 0.81373 0.75333 0.45566 0.91221 0.91489 0.78508 -0.06667 -0.14239 0.20684 1.17429 0.81391 0.74280 0.61633 0.91842 0.94191 0.78276 0.12161 0.23887 0.23090 1.17436 0.81394 0.74894 0.54772 0.90897 0.94093 0.77102 0.08604 0.18092 0.22659 1.17439 0.81397 0.76303 0.31530 0.82280 0.93477 0.80947 -0.06923 -0.36864 0.17937 1.17433 0.81397 0.74833 0.57136 0.91045 0.93507 0.78669 0.00010 0.20684 0.22245 1.17437 0.81391 0.72691 0.70548 0.89620 0.84225 0.83970 0.24432 0.03243 0.26331 1.17436 0.81403 0.74998 0.54822 0.90954 0.93542 0.77395 0.05058 0.18603 0.24133 1.17454 0.81399 0.74910 0.66023 0.76115 0.92942 0.82831 -0.01090 0.04849 0.26436 1.17439 0.81408 0.75455 0.52199 0.93154 0.90468 0.77706 0.04663 0.04456 0.22100 1.17458 0.81417 0.79348 0.25070 0.90588 0.82786 0.73445 0.05819 0.07372 0.15799 1.17431 0.81436 0.72384 0.81253 0.95376 0.93244 0.79369 0.25265 0.23414 0.14159 1.17419 0.81430 0.72482 0.72577 0.86371 0.94843 0.92724 0.15309 0.25658 0.20842 0.50427 0.24168 0.50422 0.24091 0.50349 0.17193 0.51379 0.22233 0.51249 0.22485 0.51506 0.23990 0.51250 0.23859 0.48288 0.20165 0.50630 0.23610 0.50731 0.22635 0.50719 0.21700 0.50466 0.25407 0.50509 0.22883 0.50521 0.25942</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.000142 0.155989 -0.260375 -0.437888 -0.693473 0.334163 0.206187 0.268743 0.192961 -0.581790 -0.399430 0.624768 -0.369587 -0.538878 -0.383437 -0.218691 -0.190477 0.208989 -0.833299 -0.796541 0.254048 0.254872 0.324579 0.263888 0.262656 0.245039 0.248906 0.315475 0.257598 0.266342 0.275808 0.241267 0.266077 0.235369</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.22854715e+00 -1.18621649e+00 3.04017734e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1227 -3.0151 0.7727</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4089</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.7649 -128.9126 -137.0116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0798 -1.6545 -4.5487</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1314 3.9837 -4.1152 9.0798 -1.6545 -4.5487</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-333.5512 19.1805 11.9837 0.8344 -44.2775 0.0862 -53.1362 18.6398 15.6063 29.7494</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11258.7527 -2179.0258 -307.7003 -473.7625 26.9313 -311.7458 -122.1824 37.0218 -64.2825 -2258.6358 -2006.8498 -429.1180 -62.6865 -25.5547 -149.9385</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">-1158.487887</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.768E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.135E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0977198,2.9618127,-3.0595325,6.7506203,-1.2300669,-3.3818741</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14Br1N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2285472 -1.1862165 0.3040177</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="6.73616954"
                        y3="0.85960841"
                        z3="0.07365515">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013525 0.000006000 -0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029020 -0.000035187 0.000072569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002803 0.000051310 -0.000189382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000067225 -0.000001417 -0.000115983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004462 -0.000088779 -0.000034228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010493 -0.000020170 -0.000002893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014797 0.000019533 0.000022872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008660 -0.000038605 -0.000004738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004600 -0.000005763 -0.000016144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000137075 0.000007861 0.000009848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000068378 0.000053779 0.000021300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000113086 0.000060203 0.000008008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025294 0.000027008 0.000001686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000141468 -0.000028623 -0.000028319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005809 0.000037600 0.000013256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000113625 -0.000012922 -0.000003139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015191 -0.000003444 -0.000002213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000055293 -0.000135630 0.000424896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000226 0.000050615 -0.000026264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003272 0.000022471 -0.000087236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000003 0.000018948 -0.000008052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001000 0.000008991 0.000024595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000046399 -0.000023702 -0.000015811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001294 0.000005342 -0.000014691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001092 -0.000027755 -0.000006337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000908 0.000011848 0.000005584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000014051 0.000013684 0.000002624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008555 0.000022195 -0.000010645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006670 0.000002021 -0.000023054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000013384 -0.000030526 0.000011999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000013924 0.000000033 -0.000001825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007859 0.000027318 0.000003258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007074 -0.000008798 -0.000000865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000043963 0.000014559 -0.000030054</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.721903"
                        y3="-2.78708366"
                        z3="-0.63789319"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.84164949"
                        y3="2.35902425"
                        z3="0.42314134"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.5446655"
                        y3="0.09198344"
                        z3="-0.12522942"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.25641476"
                        y3="1.83978642"
                        z3="0.2627455"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.12751156"
                        y3="0.8344824"
                        z3="0.06524726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.67014297"
                        y3="-0.46143503"
                        z3="-0.18771887"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.50642972"
                        y3="0.98303231"
                        z3="0.09530739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1394392"
                        y3="-0.37264515"
                        z3="-0.17124614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.25531918"
                        y3="1.05763055"
                        z3="0.10019979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19550626"
                        y3="-1.55530911"
                        z3="-0.40011272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.13470705"
                        y3="-0.0427369"
                        z3="-0.11768416"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.85725868"
                        y3="1.363639"
                        z3="0.17026721"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.58884554"
                        y3="-1.34901661"
                        z3="-0.35381082"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.13493189"
                        y3="-1.35532684"
                        z3="-0.36536295"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.83564235"
                        y3="0.36201181"
                        z3="-0.02663034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.49766429"
                        y3="-0.98394931"
                        z3="-0.29230269"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.32180317"
                        y3="1.22769257"
                        z3="0.11656316"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.92638104"
                        y3="-3.37393683"
                        z3="1.15719886"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.82389979"
                        y3="0.97930773"
                        z3="-0.01995164"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.21112389"
                        y3="2.31838815"
                        z3="1.26029636"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.21215519"
                        y3="2.65861362"
                        z3="-0.48140552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.68641229"
                        y3="2.04318233"
                        z3="0.28757516"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18861676"
                        y3="-2.56043861"
                        z3="-0.60158295"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.15005622"
                        y3="2.39807339"
                        z3="0.3736145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.87141821"
                        y3="-2.39810958"
                        z3="-0.5726051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.2850056"
                        y3="-1.72849092"
                        z3="-0.43987538"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.03260065"
                        y3="-0.78052788"
                        z3="-0.37879853"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.62255364"
                        y3="-4.22685303"
                        z3="1.12985052"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.33966975"
                        y3="-2.56265603"
                        z3="1.77543203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.94899226"
                        y3="-3.69296652"
                        z3="1.54747236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.08359492"
                        y3="0.65545929"
                        z3="-1.04484993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.35599424"
                        y3="1.91521519"
                        z3="0.20218564"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.16848306"
                        y3="0.19685115"
                        z3="0.68140812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.14629999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14BrNOS/c1-9(19)18-15-7-11-5-10-6-12(17)3-4-13(10)14(11)8-16(15)20-2/h3-4,6-8,18H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s2s11s12;s9;s1s13;s15s16;s3s4;s2;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178947</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14BrNOS)]</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="6.73617"
                        y3="0.85961"
                        z3="0.07366"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.7219"
                        y3="-2.78708"
                        z3="-0.63789"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.84165"
                        y3="2.35902"
                        z3="0.42314"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.54467"
                        y3="0.09198"
                        z3="-0.12523"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.25642"
                        y3="1.83979"
                        z3="0.26275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.12751"
                        y3="0.83448"
                        z3="0.06525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.67014"
                        y3="-0.46144"
                        z3="-0.18772"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.50643"
                        y3="0.98303"
                        z3="0.09531"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13944"
                        y3="-0.37265"
                        z3="-0.17125"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.25532"
                        y3="1.05763"
                        z3="0.1002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19551"
                        y3="-1.55531"
                        z3="-0.40011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.13471"
                        y3="-0.04274"
                        z3="-0.11768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.85726"
                        y3="1.36364"
                        z3="0.17027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.58885"
                        y3="-1.34902"
                        z3="-0.35381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.13493"
                        y3="-1.35533"
                        z3="-0.36536"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.83564"
                        y3="0.36201"
                        z3="-0.02663"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.49766"
                        y3="-0.98395"
                        z3="-0.2923"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3218"
                        y3="1.22769"
                        z3="0.11656"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.92638"
                        y3="-3.37394"
                        z3="1.1572"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.8239"
                        y3="0.97931"
                        z3="-0.01995"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.21112"
                        y3="2.31839"
                        z3="1.2603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.21216"
                        y3="2.65861"
                        z3="-0.48141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.68641"
                        y3="2.04318"
                        z3="0.28758"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18862"
                        y3="-2.56044"
                        z3="-0.60158"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.15006"
                        y3="2.39807"
                        z3="0.37362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.87142"
                        y3="-2.39811"
                        z3="-0.57261"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.28501"
                        y3="-1.72849"
                        z3="-0.43988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.0326"
                        y3="-0.78053"
                        z3="-0.3788"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.62255"
                        y3="-4.22685"
                        z3="1.12985"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.33967"
                        y3="-2.56266"
                        z3="1.77543"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.94899"
                        y3="-3.69297"
                        z3="1.54747"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.08359"
                        y3="0.65546"
                        z3="-1.04485"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.35599"
                        y3="1.91522"
                        z3="0.20219"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.16848"
                        y3="0.19685"
                        z3="0.68141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 Br 1 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.14629999999977</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/C16H14BrNOS/c1-9(19)18-15-7-11-5-10-6-12(17)3-4-13(10)14(11)8-16(15)20-2/h3-4,6-8,18H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s2s11s12;s9;s1s13;s15s16;s3s4;s2;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/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-23571.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=000178947-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">000178947</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000414 0.000076 0.093155 0.025531</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.490414e-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">1492.5853626548</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">543</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="6.73617"
                                 y3="0.859608"
                                 z3="0.073655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.721903"
                                 y3="-2.787084"
                                 z3="-0.637893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.841649"
                                 y3="2.359024"
                                 z3="0.423141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.544666"
                                 y3="0.091983"
                                 z3="-0.125229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.256415"
                                 y3="1.839786"
                                 z3="0.262745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.127512"
                                 y3="0.834482"
                                 z3="0.065247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.670143"
                                 y3="-0.461435"
                                 z3="-0.187719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.50643"
                                 y3="0.983032"
                                 z3="0.095307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.139439"
                                 y3="-0.372645"
                                 z3="-0.171246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.255319"
                                 y3="1.057631"
                                 z3="0.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.195506"
                                 y3="-1.555309"
                                 z3="-0.400113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.134707"
                                 y3="-0.042737"
                                 z3="-0.117684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.857259"
                                 y3="1.363639"
                                 z3="0.170267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.588846"
                                 y3="-1.349017"
                                 z3="-0.353811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.134932"
                                 y3="-1.355327"
                                 z3="-0.365363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.835642"
                                 y3="0.362012"
                                 z3="-0.02663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.497664"
                                 y3="-0.983949"
                                 z3="-0.292303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.321803"
                                 y3="1.227693"
                                 z3="0.116563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.926381"
                                 y3="-3.373937"
                                 z3="1.157199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.8239"
                                 y3="0.979308"
                                 z3="-0.019952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.211124"
                                 y3="2.318388"
                                 z3="1.260296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.212155"
                                 y3="2.658614"
                                 z3="-0.481406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.686412"
                                 y3="2.043182"
                                 z3="0.287575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.188617"
                                 y3="-2.560439"
                                 z3="-0.601583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.150056"
                                 y3="2.398073"
                                 z3="0.373615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.871418"
                                 y3="-2.39811"
                                 z3="-0.572605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.285006"
                                 y3="-1.728491"
                                 z3="-0.439875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.032601"
                                 y3="-0.780528"
                                 z3="-0.378799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.622554"
                                 y3="-4.226853"
                                 z3="1.129851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.33967"
                                 y3="-2.562656"
                                 z3="1.775432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.948992"
                                 y3="-3.692967"
                                 z3="1.547472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.083595"
                                 y3="0.655459"
                                 z3="-1.04485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.355994"
                                 y3="1.915215"
                                 z3="0.202186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.168483"
                                 y3="0.196851"
                                 z3="0.681408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Br 1 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.14629999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNOS/c1-9(19)18-15-7-11-5-10-6-12(17)3-4-13(10)14(11)8-16(15)20-2/h3-4,6-8,18H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s2s11s12;s9;s1s13;s15s16;s3s4;s2;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 10.161683 0.000000 10.689277 5.372341 0.000000 10.311372 3.037892 2.351251 0.000000 5.569939 6.168151 5.126948 5.124033 0.000000 6.608711 4.661471 4.266914 3.751330 1.524488 0.000000 6.213707 4.137303 5.355782 4.251446 2.417075 1.427530 0.000000 4.231596 6.487436 6.503763 6.120324 1.524664 2.383741 2.353410 0.000000 4.765329 5.447928 6.602176 5.703249 2.421349 2.358163 1.472069 1.429543 0.000000 7.993986 4.180608 2.913249 2.494876 2.635715 1.401156 2.469385 3.762492 3.693745 0.000000 7.355570 2.820725 5.412403 3.742460 3.751550 2.456013 1.411035 3.740197 2.627364 2.863734 0.000000 8.918705 2.854270 2.995763 1.416401 3.897220 2.433231 2.836793 4.757911 4.287194 1.425344 2.475508 0.000000 2.924296 7.820933 7.767105 7.516177 2.645687 3.768561 3.690089 1.405425 2.466215 5.122207 5.026977 6.161531 0.000000 8.623610 1.852716 4.407760 2.440074 4.317883 2.808765 2.432780 4.734073 3.858334 2.471704 1.409289 1.435301 6.106818 0.000000 4.250599 6.035455 7.942973 6.838816 3.759268 3.745032 2.627886 2.464783 1.412215 5.031244 3.336618 5.436298 2.863814 4.723796 0.000000 1.967147 8.210173 8.915477 8.385237 3.883094 4.732669 4.249164 2.413662 2.798240 6.131866 5.397042 6.982684 1.413951 6.656479 2.440575 0.000000 2.922933 7.449354 9.012850 8.115702 4.334426 4.746869 3.864437 2.825645 2.439175 6.117101 4.729051 6.701098 2.476945 6.097759 1.414319 1.412948 0.000000 11.064181 4.387177 1.266668 1.397227 5.613603 4.466951 5.278756 6.832648 6.662699 3.071240 5.003837 2.540129 8.180368 3.785464 7.906146 9.199386 9.101732 0.000000 10.604804 1.899622 5.851786 3.746932 6.743793 5.313136 4.819383 7.044589 6.036145 4.852679 3.631846 3.653624 8.332853 2.858750 6.567534 8.695273 7.932814 4.919870 0.000000 12.560989 4.918327 2.455457 2.448129 7.138011 5.953784 6.654057 8.331128 8.078703 4.570832 6.184466 3.829396 9.690652 4.844403 9.264475 10.677403 10.510149 1.528603 5.360228 0.000000 5.836291 6.718457 5.121816 5.430847 1.107348 2.191879 3.180695 2.195038 3.186336 3.003110 4.443095 4.320686 3.016909 4.888255 4.454210 4.315173 4.910941 5.754218 7.037907 7.274870 0.000000 5.836031 6.719890 5.142849 5.416807 1.107339 2.191515 3.180367 2.194384 3.185057 2.998306 4.443564 4.316373 3.016324 4.891114 4.452220 4.314031 4.909032 5.747155 7.496945 7.248385 1.774621 0.000000 8.508025 5.025953 2.182471 2.725930 2.949952 2.191051 3.471651 4.329066 4.547953 1.091907 3.955358 2.171695 5.586397 3.453681 5.934775 6.742570 6.909600 2.763974 5.624851 4.283131 3.068817 3.061336 0.000000 7.417757 2.919557 6.441601 4.604309 4.609689 3.460330 2.192936 4.291165 2.962657 3.958267 1.094727 3.459887 5.427069 2.165250 3.192000 5.519613 4.598789 5.933765 3.668556 7.001319 5.321190 5.319830 5.049719 0.000000 3.024043 8.667919 7.991954 8.048332 2.949090 4.326750 4.538907 2.186619 3.466458 5.575807 5.925521 6.759969 1.094136 6.892375 3.957850 2.185353 3.464441 8.556183 9.165482 10.082043 3.070810 3.070864 5.847881 6.421125 0.000000 5.095752 5.607210 8.287768 6.896872 4.611486 4.287835 2.957103 3.465753 2.190751 5.424460 3.185293 5.551218 3.959103 4.587202 1.095347 3.431405 2.173269 8.084790 6.128534 9.344567 5.325547 5.322775 6.421744 2.687864 5.053080 0.000000 3.011287 8.079011 10.037351 9.020878 5.427322 5.781325 4.792283 3.919089 3.435851 7.129517 5.483392 7.615623 3.460058 6.884856 2.183488 2.177821 1.093631 10.066749 8.525551 11.441866 5.988683 5.986362 7.959609 5.166379 4.356421 2.508269 0.000000 10.902348 2.410669 3.245976 1.031336 5.937282 4.484638 4.717429 6.789245 6.188984 3.364753 3.914593 2.052929 8.194438 2.509132 7.190557 8.948472 8.533129 2.088534 3.210729 2.536641 6.307659 6.272614 3.731219 4.586545 8.810534 7.093632 9.365904 0.000000 11.588391 2.451331 6.627308 4.498181 7.833283 6.388544 5.860172 8.110341 7.053250 5.881305 4.606799 4.612685 9.387332 3.823501 7.492993 9.692069 8.858718 5.591759 1.101304 5.768196 8.137668 8.566225 6.615997 4.505533 10.240850 6.958041 9.383522 3.784352 0.000000 10.776386 2.501228 5.128704 3.271337 6.541691 5.146516 4.934338 7.040711 6.213400 4.500822 3.953924 3.374287 8.353929 3.011973 6.925397 8.867741 8.257823 4.252432 1.100544 4.684049 6.693256 7.285197 5.114756 4.254294 9.092300 6.642136 8.943626 2.880424 1.807305 0.000000 9.916154 2.488742 6.439943 4.435082 6.522002 5.196793 4.507056 6.620010 5.540198 5.014375 3.381920 4.016393 7.821669 3.039520 5.913525 8.059275 7.230693 5.647179 1.099719 6.269121 6.797440 7.379145 5.878749 3.235804 8.699258 5.422890 7.754962 4.066233 1.805617 1.806531 0.000000 12.870086 4.828839 3.175445 2.758508 7.549052 6.312069 6.898920 8.671551 8.332975 4.978467 6.322402 4.115924 10.039851 4.969731 9.459715 10.970534 10.733919 2.186377 5.572527 1.105774 7.828918 7.586703 4.799620 7.062516 10.477421 9.473096 11.631608 2.590803 5.884133 5.083245 6.536351 0.000000 13.135280 6.001997 2.562756 3.366740 7.613024 6.574389 7.427455 8.911955 8.806028 5.173271 7.096401 4.664242 10.228186 5.804312 10.054662 11.301217 11.245068 2.148942 6.375690 1.099268 7.651367 7.635235 4.672115 7.969282 10.518537 10.215195 12.214815 3.605930 6.786550 5.623579 7.258317 1.793400 0.000000 12.935945 4.745876 3.186824 2.747012 7.616011 6.358127 6.924993 8.730161 8.370956 5.021745 6.317927 4.119138 10.106343 4.943123 9.489917 11.028117 10.775393 2.189044 4.846455 1.105840 7.700301 7.866780 4.863435 7.047087 10.555205 9.488213 11.668189 2.577072 5.123672 4.100482 5.803866 1.788154 1.793764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14BrNOS</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="-5.963492"
                                 y3="-0.234208"
                                 z3="0.070376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.841675"
                                 y3="2.377219"
                                 z3="-0.476407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.381371"
                                 y3="-2.920997"
                                 z3="0.230476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.33862"
                                 y3="-0.603356"
                                 z3="-0.163345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.627102"
                                 y3="-1.828311"
                                 z3="0.147805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.606713"
                                 y3="-0.943856"
                                 z3="0.00815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.211793"
                                 y3="0.418406"
                                 z3="-0.153475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7739"
                                 y3="-0.82854"
                                 z3="0.048241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.258221"
                                 y3="0.492703"
                                 z3="-0.130605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.956053"
                                 y3="-1.32128"
                                 z3="0.016564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.193863"
                                 y3="1.420963"
                                 z3="-0.299889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.952496"
                                 y3="-0.313444"
                                 z3="-0.135011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.158684"
                                 y3="-1.060688"
                                 z3="0.109057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.555538"
                                 y3="1.058323"
                                 z3="-0.279118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.138063"
                                 y3="1.590812"
                                 z3="-0.250548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.019412"
                                 y3="0.054489"
                                 z3="-0.012543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.533649"
                                 y3="1.369267"
                                 z3="-0.190914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.984443"
                                 y3="-1.832104"
                                 z3="-0.00418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.112005"
                                 y3="2.815996"
                                 z3="1.351969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.504745"
                                 y3="-1.743758"
                                 z3="-0.13648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.634556"
                                 y3="-2.374782"
                                 z3="1.11089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.675148"
                                 y3="-2.595232"
                                 z3="-0.649517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.274692"
                                 y3="-2.3590"
                                 z3="0.13433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.924072"
                                 y3="2.473816"
                                 z3="-0.430811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.564856"
                                 y3="-2.067424"
                                 z3="0.245589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.760065"
                                 y3="2.609345"
                                 z3="-0.390163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.233161"
                                 y3="2.204978"
                                 z3="-0.282008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.920602"
                                 y3="0.22449"
                                 z3="-0.362396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.89895"
                                 y3="3.586081"
                                 z3="1.375577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.43279"
                                 y3="1.924162"
                                 z3="1.911367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.176666"
                                 y3="3.214878"
                                 z3="1.770797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.797993"
                                 y3="-1.382821"
                                 z3="-1.139708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.929324"
                                 y3="-2.74582"
                                 z3="0.018425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.93511"
                                 y3="-1.053285"
                                 z3="0.612462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 Br 1 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.14629999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNOS/c1-9(19)18-15-7-11-5-10-6-12(17)3-4-13(10)14(11)8-16(15)20-2/h3-4,6-8,18H,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,1,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34BrSO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s2s11s12;s9;s1s13;s15s16;s3s4;s2;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6202480 0.0845200 0.0754467</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= 11476 NPrTT= 57399 LenC2= 9989 LenP2D= 31671.</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= 237 RedAO= T EigKep= 2.55D-04 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 226 227 227 227 228 MxSgAt= 34 MxSgA2= 34.</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">-1158.13312264814</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.07128711064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061835537509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.34507842776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273791317121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.36794814507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022869717312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48433779747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116389652399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48723516399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002897366524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48770345031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000468286320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793115616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227705846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793815553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006999374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793865515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000499623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793879312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793880594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793880695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793880728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793880733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.48793880730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1158.48793881</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">1.144762134491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.694185314416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.898349878462e+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">IVT=      190357 IEndB=      190357 NGot=   402653184 MDV=   402535874</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535874 LenY=   402479264</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">Fock matrices will be formed incrementally for  20 cycles.</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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652603 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.49D+02 2.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 103 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.40D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.03D+00 1.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.25D-03 4.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.74D-07 6.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.41D-11 5.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.06D-15 4.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 513 with 105 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 246.34 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">414.343 -1.995 219.192 1.320 -4.821 105.496</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">667.316 -6.123 466.270 -3.255 -28.762 176.072</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">PT3742.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T18:50:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-88.10196 -18.74533 -14.04591 -10.01537 -9.96960 -9.96474 -9.94822 -9.93332 -9.92787 -9.92536 -9.92434 -9.92326 -9.92301 -9.92298 -9.92124 -9.92122 -9.91951 -9.91028 -9.90966 -7.70270 -5.72598 -5.72124 -5.71168 -0.95797 -0.87239 -0.82265 -0.79167 -0.76457 -0.73844 -0.71843 -0.70870 -0.68545 -0.68156 -0.64756 -0.64175 -0.59728 -0.59337 -0.55852 -0.54151 -0.52679 -0.52072 -0.48199 -0.46887 -0.43915 -0.43307 -0.41928 -0.41569 -0.41008 -0.40844 -0.40305 -0.39516 -0.39308 -0.39001 -0.37988 -0.37307 -0.36681 -0.35667 -0.35250 -0.34381 -0.34214 -0.33273 -0.32456 -0.31486 -0.31003 -0.29710 -0.29171 -0.26756 -0.25444 -0.24001 -0.23180 -0.23013 -0.21987 -0.20995 -0.19078</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.07631 -0.06292 -0.04694 -0.04681 -0.03595 -0.00600 0.00606 0.00933 0.04299 0.05177 0.05572 0.05642 0.07318 0.08729 0.09035 0.09704 0.10522 0.10707 0.12383 0.12573 0.12813 0.13312 0.14693 0.14965 0.15547 0.16063 0.16455 0.16962 0.17393 0.17802 0.19827 0.20235 0.20535 0.21141 0.21878 0.21980 0.22494 0.22952 0.24610 0.25244 0.25512 0.25892 0.26322 0.27189 0.27425 0.27971 0.28483 0.29906 0.30104 0.30587 0.31342 0.32029 0.32932 0.33156 0.34137 0.34519 0.34950 0.35815 0.36504 0.37049 0.38148 0.38606 0.38852 0.39117 0.39541 0.39745 0.40358 0.41170 0.41613 0.43012 0.43342 0.43931 0.44589 0.45261 0.47347 0.47894 0.48260 0.48314 0.49710 0.50221 0.51362 0.51959 0.52990 0.53791 0.54299 0.56289 0.57842 0.59211 0.59996 0.60383 0.63075 0.63632 0.64199 0.65047 0.66085 0.70830 0.71880 0.72823 0.75024 0.75977 0.76885 0.78775 0.79260 0.81649 0.84577 0.85888 0.87214 0.88541 0.91940 0.93999 0.94787 0.95186 0.96742 0.98089 0.99259 1.00738 1.02403 1.03158 1.04366 1.04727 1.06308 1.07546 1.08221 1.09487 1.14281 1.16112 1.17261 1.18016 1.19473 1.21704 1.22658 1.23891 1.29867 1.37433 1.37981 1.42710 1.43690 1.48404 1.68300 5.13032 5.18530 5.18791 7.48585 7.61528 22.26813 22.40478 22.43369 22.51500 22.53293 22.56722 22.60549 22.61065 22.61326 22.65056 22.66822 22.70505 22.73146 22.75213 22.78422 22.81700 31.49524 41.53810 191.75938</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.000120 0.156010 -0.260339 -0.437851 -0.693438 0.334060 0.206163 0.268774 0.192952 -0.581583 -0.399421 0.624897 -0.369604 -0.539151 -0.383457 -0.218657 -0.190446 0.208935 -0.833262 -0.796544 0.254037 0.254874 0.324510 0.263881 0.262684 0.245057 0.248900 0.315467 0.257589 0.266351 0.275793 0.241263 0.266071 0.235364</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br S O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.000120 0.156010 -0.260339 -0.122384 -0.184527 0.334060 0.206163 0.268774 0.192952 -0.257073 -0.135541 0.624897 -0.106921 -0.539151 -0.138400 -0.218657 0.058454 0.208935 -0.033529 -0.053846</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.35372146e+00 1.01923341e+00 3.71997384e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.14343447e+02 -1.99534563e+00 2.19191797e+02 1.32008927e+00 -4.82120683e+00 1.05496388e+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">-80.1900 0.0006 0.0008 0.0017 1.7188 4.3112 6.1508 30.8347 38.5886</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
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                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="34">78.91834 31.97207 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">346.99795</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.00316 0.00347 0.00311 0.99989 0.01478 -0.00352 -0.01477 0.99988</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02977 0.00406 0.00362</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.62025 0.08452 0.07545</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">672067.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="95">44.36 55.51 81.14 108.68 114.25 129.30 190.03 203.64 205.66 234.33 260.15 307.93 308.99 366.34 392.19 427.92 449.29 506.27 572.05 590.07 629.57 661.37 682.11 754.64 766.18 817.15 834.65 874.59 908.75 924.48 943.31 972.82 1046.75 1086.66 1089.20 1108.45 1149.34 1189.89 1214.15 1254.57 1298.81 1327.17 1332.81 1366.23 1374.87 1393.81 1406.65 1419.04 1443.25 1461.80 1483.39 1519.94 1606.69 1632.90 1645.04 1691.66 1729.56 1731.54 1773.69 1788.81 1833.79 1879.49 1929.31 1951.66 1968.99 1980.56 2029.04 2044.67 2052.04 2071.30 2076.48 2088.17 2100.07 2110.24 2133.07 2157.19 2265.86 2270.84 2315.85 2330.81 2339.75 4300.09 4300.33 4334.53 4365.08 4422.09 4512.95 4513.09 4515.52 4520.06 4527.21 4541.42 4563.78 4571.86 4860.58</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.255977</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.274340</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.275284</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.207409</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1158.231962</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1158.213599</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1158.212655</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1158.280530</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">172.151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">142.855</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.427</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.651</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">170.373</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.475</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">63.778</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.775</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.331</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.579</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.004</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.663</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.916</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.783</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.764</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.516</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.320</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.009</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.003</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.755</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.698</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.580</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.431</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.350</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.728</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.571</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.158</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.475</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.972</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.448</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.926</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.388</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.834</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.339</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.767</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.308</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.726</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.196</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.600</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.178</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.582</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.101</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.508</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.074</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.485</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.015</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.436</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.397055e-95</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-95.401150</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-219.669265</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.218731e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.339910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">51.439543</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.623847e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.795078</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.646245</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.254065e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.404946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.353102</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.138002e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.139886</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.440196</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000178947</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4408 2.5906 0.9455</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4096</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.0144 -132.2325 -136.4147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.8255 3.5361 4.5662</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.2061 -1.0120 -5.1941 10.8255 3.5361 4.5662</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.9587 30.6090 7.9947 -123.8431 37.4297 12.5156 -58.1858 -6.6164 10.0060 29.8675</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10753.9137 -2179.2961 -297.8868 69.9844 26.5535 223.9115 47.3110 -11.7860 4.2911 -2348.2921 -2015.0884 -405.5615 101.2502 36.1955 21.5997</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1158.4879388</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.554E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.647E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2559771</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2743397</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14Br1N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2287715 -1.186355 0.3040774</array>
                  <array dataType="xsd:double"
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