<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000027726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-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="-5.4206"
                        y3="0.1213"
                        z3="-0.7868"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.4522"
                        y3="2.0182"
                        z3="-0.7958"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2244"
                        y3="-1.2771"
                        z3="0.8532"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.1887"
                        y3="-2.4544"
                        z3="-0.7631"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.8873"
                        y3="-0.8979"
                        z3="0.9146"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.2966"
                        y3="3.8820"
                        z3="-1.0506"/>
                  <atom elementType="N" id="a7" x3="1.4154" y3="3.5979" z3="1.1222"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4351"
                        y3="0.3877"
                        z3="0.3836"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0452"
                        y3="-0.9478"
                        z3="0.4843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4699"
                        y3="1.4881"
                        z3="0.6787"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7391"
                        y3="0.7070"
                        z3="0.0048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9591"
                        y3="-1.9641"
                        z3="0.2062"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6531"
                        y3="-0.3094"
                        z3="-0.2734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2630"
                        y3="-1.6449"
                        z3="-0.1727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9919"
                        y3="-2.0395"
                        z3="-0.0762"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4493"
                        y3="-1.7077"
                        z3="0.1089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.4755"
                        y3="3.2884"
                        z3="-0.1335"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6037"
                        y3="-2.2478"
                        z3="-0.7044"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0120"
                        y3="2.3499"
                        z3="1.0865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2350"
                        y3="1.1766"
                        z3="1.4582"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0413"
                        y3="1.7489"
                        z3="-0.0744"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.6724"
                        y3="-3.0090"
                        z3="0.2884"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9633"
                        y3="-2.4488"
                        z3="-0.3842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8412"
                        y3="-3.1041"
                        z3="0.1284"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7127"
                        y3="-1.7960"
                        z3="-1.1082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9317"
                        y3="4.6277"
                        z3="-0.7877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.2955"
                        y3="3.5928"
                        z3="-2.0227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.8449"
                        y3="-1.2081"
                        z3="-0.9459"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.0735"
                        y3="-2.8985"
                        z3="-1.4468"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.9844"
                        y3="-2.5133"
                        z3="0.2864"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.0824"
                        y3="4.3548"
                        z3="1.3086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 Br 1 N 2 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.0982999999998</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/C11H13BrN2O3S/c1-16-10(15)5-17-9-3-2-8(12)4-7(9)6-18-11(13)14/h2-4,13H,5-6,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,12,11,15,10,8,13,9,16,17,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:31BrSOOO1NN2C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s2s8;s8;s9;s1s11;s12s13;s3;s4s5s15;s2s6s7;s4;s10;s10;s11;s12;s14;s15;s15;s6;s6;s18;s18;s18;s7;/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-28462.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=000027726.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000027726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">79 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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="31">78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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="31">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">13 10 17 9 15 16 18 16 17 26 27 17 31 9 10 11 12 19 20 13 21 14 22 14 23 16 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8903 1.8181 1.7605 1.3625 1.4262 1.3655 1.4312 1.2234 1.3666 1.0142 1.0142 1.2947 1.0259 1.3949 1.4932 1.3949 1.3948 1.0968 1.0961 1.3949 1.0877 1.3949 1.0866 1.3949 1.0869 1.5061 1.0945 1.0965 1.0943 1.0933 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 9 16 17 17 26 17 9 9 10 3 3 8 2 2 2 8 8 19 8 8 13 9 9 14 1 1 11 12 12 13 3 3 3 16 16 24 4 4 5 2 2 6 4 4 4 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 15 18 26 27 27 31 10 11 11 8 12 12 8 19 20 19 20 20 13 21 21 14 22 22 11 14 14 13 23 23 16 24 25 24 25 25 5 15 15 6 7 7 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">101.5411 117.0138 115.4814 121.4443 121.2454 117.3103 108.8086 120.7054 120.0036 119.2911 120.7574 119.2375 120.0051 112.4847 108.8527 109.4778 109.4545 110.2919 106.0657 119.9923 119.9168 120.0909 119.9948 120.8439 119.1594 120.0539 119.9494 119.9966 120.0077 119.0706 120.9216 108.8372 108.9077 110.9524 108.9379 108.2489 110.9091 126.0605 108.9666 124.9729 114.2159 120.6895 125.0945 110.2441 108.1243 110.2503 108.7179 110.7144 108.7223</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">17 17 17 10 10 15 15 9 9 9 18 18 16 16 16 26 26 27 27 31 31 10 10 11 11 9 9 9 11 11 11 9 9 10 10 3 3 8 8 8 8 21 21 9 9 22 22 1 1 11 11 3 3 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 10 10 17 17 9 9 15 15 15 16 16 18 18 18 17 17 17 17 17 17 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 19 20 6 7 8 12 16 24 25 5 15 28 29 30 2 7 2 7 2 6 3 12 3 12 2 19 20 2 19 20 13 21 13 21 14 22 14 22 1 14 1 14 13 23 13 23 12 23 12 23 4 5 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-179.9972 58.5214 -57.0062 -179.8721 -0.0014 -120.0088 60.0016 150.6645 -90.6944 31.6569 0.0088 -179.9709 -61.1922 -179.9174 61.3484 179.96 0.0958 -0.1079 -179.9721 -179.9304 -0.0744 -0.0372 179.9523 -179.9869 0.0026 90.0474 -148.8149 -32.4862 -90.0027 31.1351 147.4638 -0.0058 -179.9289 -179.9561 0.1208 179.9929 0.5078 0.0032 -179.4819 179.9979 0.0031 -0.0792 179.9261 -0.0059 -179.8926 179.4879 -0.3989 -179.992 -0.1074 0.0027 179.8873 178.9044 -1.0756 60.2823 -119.6977 -60.41 119.61</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9453 NPrTT= 47066 LenC2= 8401 LenP2D= 26486.</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= 215 RedAO= T EigKep= 5.40D-04 NBF= 215</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215</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 25 out of a maximum of 147</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="87">0.00043 0.00110 0.00382 0.00775 0.01019 0.01277 0.01493 0.01634 0.01886 0.01904 0.02118 0.02133 0.02157 0.02157 0.02158 0.02173 0.02175 0.02257 0.02601 0.02941 0.03367 0.04782 0.05868 0.06600 0.07529 0.07743 0.10256 0.10757 0.11048 0.11207 0.13515 0.14203 0.14934 0.15652 0.16017 0.16026 0.16044 0.16082 0.16181 0.16299 0.16528 0.17340 0.18931 0.21913 0.22315 0.22447 0.23298 0.24524 0.24762 0.24948 0.24985 0.25176 0.25224 0.25461 0.26074 0.26873 0.28283 0.28699 0.32218 0.33891 0.34053 0.34225 0.34329 0.34388 0.34534 0.34560 0.34910 0.35113 0.35217 0.35827 0.39962 0.40931 0.42328 0.42787 0.43123 0.43508 0.45288 0.45322 0.46291 0.46737 0.46964 0.49019 0.50878 0.52491 0.53959 0.71258 0.94782</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.31971125D-08.</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">0.00252550 0.00000325 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000213 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">3.71962 3.60911 3.50508 2.65969 2.74370 2.64209 2.80558 2.34939 2.62895 1.92374 1.92501 2.46762 1.95922 2.69382 2.84522 2.67402 2.67293 2.08203 2.07728 2.66090 2.06813 2.67246 2.06702 2.65860 2.06656 2.88394 2.09799 2.09355 2.08363 2.07583 2.08409 1.73410 2.05270 2.01711 2.09910 2.11623 2.06763 2.01645 2.11078 2.06985 2.10254 2.00435 2.16727 2.11157 1.97148 1.80949 1.81086 1.94651 1.96146 1.95467 2.09368 2.05779 2.13149 2.09163 2.12075 2.07080 2.08014 2.08075 2.12230 2.07736 2.09644 2.10939 1.87942 1.94499 1.95053 1.89426 1.90560 1.88809 2.17024 1.88005 2.23270 1.93170 2.10196 2.24949 1.92129 1.82844 1.92300 1.94135 1.90745 1.94135 1.61374 -0.49597 -2.54070 -3.12364 0.02575 3.09948 -0.04229 -3.06165 -0.98608 1.12879 0.01755 -3.10455 -1.05873 3.13575 1.04617 3.13141 -0.01882 0.01292 -3.13732 3.11720 -0.01502 -0.00581 3.13596 -3.14010 0.00166 1.58885 -2.66447 -0.45287 -1.56018 0.46969 2.68130 -0.00232 -3.12118 -3.13665 0.02767 3.14134 -0.00414 -0.00044 3.13727 -3.14024 0.00182 -0.02237 3.11969 -0.00013 3.14054 -3.13795 0.00272 3.14149 0.00083 -0.00056 -3.14122 -2.96636 0.19564 1.20909 -1.91209 -0.84538 2.31662</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">-0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">-0.00015 0.00014 0.00008 -0.00013 -0.00008 0.00003 -0.00007 -0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00008 -0.00008 -0.00003 -0.00007 0.00000 0.00009 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00007 -0.00001 0.00005 0.00002 -0.00008 0.00001 -0.00004 0.00007 -0.00003 -0.00006 0.00009 -0.00004 -0.00011 0.00008 -0.00019 0.00004 0.00007 0.00010 -0.00001 0.00006 -0.00005 -0.00002 0.00007 -0.00005 0.00000 0.00007 -0.00007 0.00006 -0.00008 0.00001 0.00000 -0.00004 -0.00001 -0.00009 0.00010 0.00003 0.00001 0.00004 -0.00005 -0.00006 0.00007 -0.00001 0.00003 0.00005 0.00002 -0.00006 0.00002 -0.00006 -0.00056 -0.00060 -0.00066 0.00030 0.00047 0.00044 0.00052 -0.00020 -0.00033 -0.00032 0.00025 0.00013 -0.00010 -0.00007 -0.00004 -0.00090 -0.00107 0.00024 0.00006 -0.00005 0.00015 0.00014 0.00006 0.00007 -0.00001 -0.00147 -0.00142 -0.00120 -0.00140 -0.00134 -0.00112 -0.00004 0.00014 -0.00011 0.00006 -0.00006 0.00007 0.00003 0.00016 0.00016 0.00007 -0.00002 -0.00011 0.00000 -0.00001 -0.00012 -0.00014 -0.00014 -0.00012 -0.00005 -0.00004 0.00101 0.00088 0.00110 0.00098 0.00106 0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">0.00005 -0.00002 -0.00001 -0.00005 0.00003 0.00000 -0.00005 0.00001 0.00005 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00008 -0.00007 0.00002 0.00001 -0.00007 0.00005 -0.00009 -0.00005 0.00000 0.00006 0.00008 -0.00008 0.00000 -0.00009 0.00007 0.00011 0.00004 -0.00002 -0.00009 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00004 -0.00006 -0.00017 -0.00028 0.00082 0.00079 0.00079 -0.00002 0.00009 -0.00007 -0.00006 -0.00007 -0.00049 -0.00037 -0.00025 -0.00013 0.00001 -0.00012 -0.00001 0.00010 -0.00001 0.00009 -0.00039 -0.00034 -0.00045 -0.00038 -0.00034 -0.00044 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00016 -0.00012 -0.00027 -0.00015 -0.00014 -0.00015 -0.00013 0.00001 0.00002 0.00017 0.00017 0.00013 0.00012 0.00011 0.00011 0.00084 0.00096 0.00086 0.00098 0.00083 0.00095</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">-0.00010 0.00012 0.00007 -0.00018 -0.00004 0.00003 -0.00013 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00005 -0.00009 -0.00004 -0.00008 0.00002 0.00011 -0.00002 0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00008 0.00000 0.00001 0.00005 -0.00005 -0.00003 -0.00008 -0.00010 0.00007 0.00003 0.00003 0.00001 -0.00004 -0.00020 0.00015 -0.00009 0.00007 0.00006 0.00000 -0.00002 0.00008 -0.00007 -0.00002 0.00004 -0.00002 -0.00002 0.00008 -0.00006 0.00007 -0.00008 0.00001 -0.00004 -0.00003 -0.00002 -0.00009 0.00015 0.00004 0.00001 0.00008 -0.00008 -0.00004 0.00005 -0.00002 0.00004 0.00004 0.00007 -0.00007 -0.00001 -0.00007 -0.00056 -0.00063 -0.00066 0.00035 0.00040 0.00026 0.00024 0.00061 0.00046 0.00047 0.00022 0.00021 -0.00017 -0.00014 -0.00011 -0.00139 -0.00145 -0.00001 -0.00007 -0.00004 0.00003 0.00014 0.00016 0.00006 0.00008 -0.00186 -0.00176 -0.00165 -0.00178 -0.00168 -0.00157 -0.00001 0.00017 -0.00008 0.00009 -0.00006 -0.00009 -0.00008 -0.00011 0.00001 -0.00006 -0.00017 -0.00024 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00006 0.00007 0.00185 0.00184 0.00196 0.00195 0.00189 0.00188</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">3.71952 3.60923 3.50515 2.65951 2.74366 2.64212 2.80546 2.34937 2.62897 1.92375 1.92501 2.46761 1.95924 2.69386 2.84527 2.67393 2.67289 2.08195 2.07730 2.66101 2.06810 2.67250 2.06703 2.65857 2.06657 2.88391 2.09801 2.09353 2.08363 2.07585 2.08410 1.73418 2.05270 2.01712 2.09916 2.11618 2.06759 2.01637 2.11069 2.06992 2.10256 2.00438 2.16728 2.11153 1.97127 1.80964 1.81077 1.94658 1.96151 1.95467 2.09366 2.05787 2.13142 2.09160 2.12080 2.07078 2.08012 2.08083 2.12223 2.07742 2.09636 2.10940 1.87938 1.94495 1.95051 1.89417 1.90575 1.88812 2.17025 1.88013 2.23262 1.93166 2.10202 2.24947 1.92134 1.82848 1.92306 1.94128 1.90744 1.94128 1.61318 -0.49660 -2.54136 -3.12329 0.02616 3.09974 -0.04205 -3.06104 -0.98562 1.12926 0.01777 -3.10434 -1.05890 3.13561 1.04606 3.13003 -0.02027 0.01290 -3.13739 3.11716 -0.01499 -0.00567 3.13612 -3.14005 0.00174 1.58699 -2.66623 -0.45451 -1.56196 0.46801 2.67973 -0.00233 -3.12101 -3.13674 0.02776 3.14128 -0.00423 -0.00052 3.13715 -3.14023 0.00175 -0.02253 3.11945 -0.00011 3.14054 -3.13790 0.00275 3.14148 0.00083 -0.00050 -3.14115 -2.96451 0.19748 1.21106 -1.91014 -0.84349 2.31850</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">0.000058 0.000011 0.007835 0.002526</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">-8.364789e-08</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">13 10 17 9 15 16 18 16 17 26 27 17 31 9 10 11 12 19 20 13 21 14 22 14 23 16 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9683 1.9099 1.8548 1.4074 1.4519 1.3981 1.4847 1.2432 1.3912 1.018 1.0187 1.3058 1.0368 1.4255 1.5056 1.415 1.4145 1.1018 1.0993 1.4081 1.0944 1.4142 1.0938 1.4069 1.0936 1.5261 1.1102 1.1079 1.1026 1.0985 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 9 16 17 17 26 17 9 9 10 3 3 8 2 2 2 8 8 19 8 8 13 9 9 14 1 1 11 12 12 13 3 3 3 16 16 24 4 4 5 2 2 6 4 4 4 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 15 18 26 27 27 31 10 11 11 8 12 12 8 19 20 19 20 20 13 21 21 14 22 22 11 14 14 13 23 23 16 24 25 24 25 25 5 15 15 6 7 7 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">99.3564 117.6112 115.5721 120.2698 121.2511 118.4663 115.534 120.9388 118.5934 120.4664 114.8409 124.1752 120.9839 112.9574 103.6762 103.7546 111.5268 112.3832 111.9943 119.9589 117.9025 122.1252 119.8413 121.5102 118.6482 119.1831 119.2182 121.5987 119.0237 120.1173 120.859 107.6826 111.4395 111.7574 108.5332 109.183 108.1795 124.3458 107.7191 127.9242 110.6784 120.4335 128.8863 110.082 104.7617 110.1795 111.2309 109.2886 111.2311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">17 17 17 10 10 15 15 9 9 9 18 18 16 16 16 26 26 27 27 31 31 10 10 11 11 9 9 9 11 11 11 9 9 10 10 3 3 8 8 8 8 21 21 9 9 22 22 1 1 11 11 3 3 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 10 10 17 17 9 9 15 15 15 16 16 18 18 18 17 17 17 17 17 17 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 19 20 6 7 8 12 16 24 25 5 15 28 29 30 2 7 2 7 2 6 3 12 3 12 2 19 20 2 19 20 13 21 13 21 14 22 14 22 1 14 1 14 13 23 13 23 12 23 12 23 4 5 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">92.4604 -28.417 -145.5711 -178.9713 1.4756 177.5873 -2.4229 -175.4195 -56.4982 64.6749 1.0055 -177.8776 -60.6608 179.6653 59.9413 179.4167 -1.0783 0.74 -179.755 178.6024 -0.8605 -0.3327 179.6772 -179.9148 0.0951 91.0342 -152.6631 -25.9473 -89.3915 26.9112 153.6269 -0.1329 -178.8304 -179.7171 1.5855 179.9856 -0.237 -0.0252 179.7521 -179.9222 0.1041 -1.2814 178.7449 -0.0073 179.9396 -179.791 0.1559 179.9941 0.0476 -0.0322 -179.9787 -169.9599 11.2092 69.276 -109.5549 -48.4366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.4206"
                                 y3="0.1213"
                                 z3="-0.7868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.4522"
                                 y3="2.0182"
                                 z3="-0.7958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.2244"
                                 y3="-1.2771"
                                 z3="0.8532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.1887"
                                 y3="-2.4544"
                                 z3="-0.7631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.8873"
                                 y3="-0.8979"
                                 z3="0.9146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.2966"
                                 y3="3.8820"
                                 z3="-1.0506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.4154" y3="3.5979" z3="1.1222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.4351"
                                 y3="0.3877"
                                 z3="0.3836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0452"
                                 y3="-0.9478"
                                 z3="0.4843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4699"
                                 y3="1.4881"
                                 z3="0.6787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7391"
                                 y3="0.7070"
                                 z3="0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9591"
                                 y3="-1.9641"
                                 z3="0.2062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6531"
                                 y3="-0.3094"
                                 z3="-0.2734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2630"
                                 y3="-1.6449"
                                 z3="-0.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9919"
                                 y3="-2.0395"
                                 z3="-0.0762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4493"
                                 y3="-1.7077"
                                 z3="0.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.4755"
                                 y3="3.2884"
                                 z3="-0.1335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.6037"
                                 y3="-2.2478"
                                 z3="-0.7044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.0120"
                                 y3="2.3499"
                                 z3="1.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.2350"
                                 y3="1.1766"
                                 z3="1.4582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0413"
                                 y3="1.7489"
                                 z3="-0.0744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.6724"
                                 y3="-3.0090"
                                 z3="0.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9633"
                                 y3="-2.4488"
                                 z3="-0.3842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8412"
                                 y3="-3.1041"
                                 z3="0.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7127"
                                 y3="-1.7960"
                                 z3="-1.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.9317"
                                 y3="4.6277"
                                 z3="-0.7877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.2955"
                                 y3="3.5928"
                                 z3="-2.0227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.8449"
                                 y3="-1.2081"
                                 z3="-0.9459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.0735"
                                 y3="-2.8985"
                                 z3="-1.4468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.9844"
                                 y3="-2.5133"
                                 z3="0.2864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.0824"
                                 y3="4.3548"
                                 z3="1.3086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Br 1 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.0982999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrN2O3S/c1-16-10(15)5-17-9-3-2-8(12)4-7(9)6-18-11(13)14/h2-4,13H,5-6,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,12,11,15,10,8,13,9,16,17,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:31BrSOOO1NN2C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s2s8;s8;s9;s1s11;s12s13;s3;s4s5s15;s2s6s7;s4;s10;s10;s11;s12;s14;s15;s15;s6;s6;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3873966 0.1424411 0.1106563</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.143721">
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.009831"
                                 y3="0.332869"
                                 z3="0.04226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.758525"
                                 y3="-0.977855"
                                 z3="-0.402867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.294446"
                                 y3="-2.381823"
                                 z3="-0.275313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.784928"
                                 y3="-2.59396"
                                 z3="-0.025347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.224147"
                                 y3="4.168615"
                                 z3="-0.198625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.562727"
                                 y3="-4.214751"
                                 z3="-0.429587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.114654"
                                 y3="2.321566"
                                 z3="1.734206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.325438"
                                 y3="0.997702"
                                 z3="1.401381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.155481"
                                 y3="2.196016"
                                 z3="0.828484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.24172"
                                 y3="-2.482788"
                                 z3="-0.740722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.573262"
                                 y3="-1.616322"
                                 z3="-0.755676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.726923"
                                 y3="-3.124089"
                                 z3="0.324292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.075587"
                                 y3="-2.562563"
                                 z3="-1.346195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.111328"
                                 y3="6.017647"
                                 z3="-1.182403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.328163"
                                 y3="4.93503"
                                 z3="-1.822583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.232218"
                                 y3="-3.461689"
                                 z3="-0.877273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.647333"
                                 y3="-5.180022"
                                 z3="-0.947044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.794011"
                                 y3="-4.315519"
                                 z3="0.64402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.207567"
                                 y3="5.143393"
                                 z3="0.774603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Br 1 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.0982999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrN2O3S/c1-16-10(15)5-17-9-3-2-8(12)4-7(9)6-18-11(13)14/h2-4,13H,5-6,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,12,11,15,10,8,13,9,16,17,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:31BrSOOO1NN2C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s2s8;s8;s9;s1s11;s12s13;s3;s4s5s15;s2s6s7;s4;s10;s10;s11;s12;s14;s15;s15;s6;s6;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.335528 0.000000 6.173115 3.703777 0.000000 9.366333 6.723143 3.611117 0.000000 8.918121 5.148131 2.770113 2.337046 0.000000 6.921192 2.682921 6.283050 9.304581 7.784413 0.000000 5.316278 2.756653 5.557192 9.023266 7.443132 2.433388 0.000000 4.257023 2.856159 2.387195 5.991691 4.921148 4.884564 3.556840 0.000000 4.768949 3.683225 1.407448 4.795595 4.168243 5.959588 4.932521 1.425508 0.000000 5.452098 1.909858 2.790900 6.226192 4.637359 4.148150 2.926994 1.505626 2.550664 0.000000 2.925737 3.652916 3.688683 7.226694 6.313265 4.989856 3.340529 1.415028 2.442364 2.535683 0.000000 4.249114 4.902393 2.493616 5.147768 5.110137 6.929709 5.864496 2.471586 1.414454 3.852503 2.831042 0.000000 1.968337 4.865782 4.205299 7.449097 6.954626 6.107724 4.598903 2.444387 2.800614 3.826528 1.408089 2.431023 0.000000 2.925259 5.401754 3.765407 6.552110 6.464904 6.997811 5.729848 2.852013 2.447731 4.357626 2.457226 1.414207 1.406872 0.000000 7.032800 5.020122 1.451906 2.362751 2.491373 7.585518 6.990724 3.719211 2.446042 4.240661 4.886552 2.877717 5.098746 4.291150 0.000000 8.450668 5.461471 2.404808 1.398133 1.243242 8.098216 7.709093 4.778682 3.725335 4.876967 6.088155 4.379526 6.492314 5.786553 1.526113 0.000000 5.983341 1.854807 5.253908 8.507206 6.937622 1.391180 1.305808 3.649902 4.846659 2.870485 3.783415 5.873824 5.022906 5.951823 6.637745 7.233260 0.000000 10.783090 7.608582 4.836980 1.484652 2.758262 10.170273 10.026086 7.215336 6.125146 7.231467 8.517802 6.594517 8.845740 8.004932 3.750344 2.439455 9.442322 0.000000 5.415552 2.420010 3.811231 7.231641 5.538155 4.043129 2.315469 2.167526 3.428717 1.101762 2.685465 4.607738 4.071855 4.869129 5.248995 5.864196 2.675708 8.196999 0.000000 6.332418 2.419553 2.419333 5.521565 3.717515 4.900745 3.881716 2.176179 2.711697 1.099251 3.423523 4.106728 4.591707 4.882304 3.772724 4.131065 3.718542 6.403291 1.824661 0.000000 3.054339 3.644172 4.542405 8.139934 7.016621 4.471301 2.520090 2.156255 3.425159 2.710986 1.094406 3.925109 2.195309 3.457361 5.837548 6.934013 3.257104 9.370965 2.447367 3.725717 0.000000 5.088177 5.707953 2.786407 4.585927 5.031386 7.832088 6.908447 3.469980 2.194166 4.742694 3.924704 1.093819 3.415729 2.163254 2.580492 4.091212 6.832555 6.065319 5.571969 4.826253 5.018822 0.000000 3.030487 6.445906 4.664894 7.069824 7.272065 7.930294 6.697949 3.945586 3.439901 5.451198 3.448423 2.178972 2.180252 1.093577 4.950892 6.474237 6.942342 8.547075 5.941986 5.956785 4.365041 2.487384 0.000000 6.956512 5.827698 2.125787 2.683354 3.122008 8.375838 7.515448 4.060672 2.738748 4.756651 5.073873 2.814399 5.098375 4.157334 1.110210 2.153757 7.328694 4.058481 5.658435 4.302034 6.071735 2.328320 4.683085 0.000000 7.061901 5.292343 2.127877 2.526219 3.239499 7.701432 7.333092 4.125572 2.800156 4.799266 5.159264 2.898585 5.196342 4.254595 1.107861 2.160434 6.881179 3.966111 5.853800 4.504118 6.149235 2.396429 4.780782 1.796498 0.000000 7.152443 3.658633 7.210508 10.301636 8.783073 1.018001 2.727595 5.637183 6.784552 4.965542 5.539500 7.679924 6.599859 7.601367 8.530749 9.091023 2.097490 11.184080 4.708251 5.774933 4.877187 8.618772 8.487390 9.285495 8.635776 0.000000 7.551557 2.715925 6.275776 9.013915 7.551518 1.018671 3.326598 5.226564 6.122911 4.473972 5.520316 7.114152 6.593612 7.326583 7.478738 7.876415 2.107957 9.804148 4.577504 5.088861 5.163926 7.924566 8.251210 8.361815 7.516957 1.750023 0.000000 11.073996 7.298118 5.010448 2.131690 2.743921 9.760483 9.852390 7.327623 6.356252 7.179465 8.674297 6.972865 9.120065 8.381316 4.127289 2.732756 9.152207 1.102607 8.152013 6.351484 9.460302 6.548951 8.997591 4.674978 4.278539 10.778425 9.308069 0.000000 11.386171 8.540457 5.651629 2.059598 3.820942 11.072354 10.961259 8.037729 6.854844 8.176819 9.285432 7.145607 9.486983 8.532354 4.418483 3.317498 10.369268 1.098484 9.165593 7.396915 10.190029 6.480631 8.961850 4.605733 4.446098 12.083813 10.681654 1.816487 0.000000 11.041847 7.867917 5.073602 2.133101 2.747366 10.483438 10.167937 7.392085 6.377911 7.312994 8.711070 6.924288 9.103274 8.323268 4.102598 2.729146 9.673379 1.102851 8.193644 6.390220 9.525207 6.458055 8.902589 4.250052 4.567329 11.490765 10.181793 1.798717 1.816691 0.000000 5.559642 3.697602 6.571973 10.052225 8.476045 2.630233 1.036775 4.491951 5.877865 3.951841 4.057281 6.713018 5.188990 6.423517 7.999453 8.743372 1.986747 11.059892 3.260645 4.898542 3.096526 7.775347 7.323388 8.502721 8.312179 2.516679 3.635755 10.874141 11.992364 11.202991 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3255971 0.1431608 0.1027629</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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9453 NPrTT= 47066 LenC2= 8165 LenP2D= 25666.</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= 215 RedAO= T EigKep= 5.60D-04 NBF= 215</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215</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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31.</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">-1172.11360072344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1171.92271939249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.190881330950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.35807598167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.435356589180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.33511801723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022957964437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.44645474565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111336728412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.48847534681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042020601162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49014526541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001669918606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49045028988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000305024469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49047861498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028325093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49047993199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001317015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49048016893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49048018594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49048018779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49048018798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.49048018800</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">-1172.49048019</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160262935027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.534235425346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.809872460526e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=274794417.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      159867 IEndB=      159867 NGot=   939524096 MDV=   669768420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   669768420 LenY=   669721754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23220 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.58295773e+00 -3.17808439e-01 -1.39726009e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">35 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024997898 0.006054027 -0.007272452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006185738 -0.018399160 -0.038009463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023137019 0.013990140 0.022457884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010885098 -0.015406930 -0.014747037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018832577 0.019816258 0.018970411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011493101 0.004332051 -0.026095479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006871893 -0.000554673 0.017791797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010545180 0.015750835 -0.001351402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016159715 -0.010140418 -0.008221047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008588687 0.000608578 0.032693581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009303135 0.005055266 -0.001123739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007190143 -0.008057874 -0.001872451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010354383 -0.001793277 0.003176616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007087124 -0.012578037 -0.002365415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034118 -0.007345350 -0.004239175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020746877 -0.003469254 -0.000159163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004916217 0.008383688 0.014208068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024318804 -0.000070758 -0.002970464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000588139 0.005465435 -0.000862232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006341636 -0.000182412 -0.001108265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060371 0.004661865 -0.000335554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002459121 -0.005095052 0.000966232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004609199 -0.002715436 -0.001198274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691830 -0.010187241 -0.005046195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002665965 -0.002675304 -0.007543282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000787379 0.001585941 0.002772324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000939026 -0.000477309 -0.004795719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024399 0.006426287 0.002264460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163855 -0.004378484 -0.004357908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003566239 0.002213494 0.006277397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554767 0.009183106 0.012095945</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038009463</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011058280</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">-1172.52167006727</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175930704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089239771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175917030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000136746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175956549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52176002057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000455077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52176005738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52176005813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52176005830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52176005832</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">-1172.52176006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.158988823681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.437252221831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762318084328e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=274794417.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      159867 IEndB=      159867 NGot=   939524096 MDV=   669768420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   669768420 LenY=   669721754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23220 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="215">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="215">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="215">-88.082562 -18.821804 -18.806974 -18.777014 -14.025524 -13.972235 -10.045035 -9.998268 -9.984350 -9.974461 -9.961715 -9.954034 -9.923481 -9.921170 -9.920491 -9.919501 -9.910426 -7.683749 -5.707137 -5.702007 -5.693013 -1.024516 -0.986965 -0.946859 -0.874657 -0.798713 -0.786303 -0.750240 -0.721583 -0.716558 -0.680180 -0.668910 -0.638531 -0.609399 -0.563478 -0.541492 -0.520098 -0.516658 -0.495979 -0.487395 -0.471779 -0.467661 -0.459605 -0.436763 -0.426529 -0.421144 -0.411889 -0.399920 -0.385907 -0.380673 -0.376502 -0.364303 -0.351146 -0.343914 -0.338417 -0.336307 -0.321253 -0.317722 -0.303256 -0.297302 -0.289953 -0.271552 -0.251452 -0.246892 -0.242823 -0.229975 -0.216550 -0.213926 -0.198361 -0.191430 -0.061337 -0.053750 -0.039676 -0.036077 -0.003119 0.006761 0.018298 0.021605 0.048999 0.052437 0.056194 0.062723 0.069787 0.083821 0.090509 0.101776 0.103502 0.109867 0.116974 0.136575 0.139899 0.154757 0.158397 0.163432 0.172681 0.175767 0.177178 0.183576 0.197678 0.208291 0.217870 0.221909 0.227113 0.233042 0.241490 0.253918 0.270495 0.277569 0.280896 0.286304 0.294965 0.304285 0.309199 0.316551 0.326375 0.336859 0.341801 0.347768 0.354996 0.361991 0.363265 0.372830 0.382814 0.396086 0.399739 0.404847 0.413831 0.417323 0.422600 0.431058 0.438166 0.440770 0.456294 0.460017 0.467950 0.472218 0.479107 0.500448 0.507971 0.523116 0.538326 0.545424 0.553591 0.585746 0.602891 0.611629 0.620956 0.626864 0.639801 0.645602 0.666598 0.682231 0.702401 0.707422 0.735066 0.759533 0.768421 0.775371 0.792928 0.799337 0.819347 0.830752 0.836457 0.866506 0.878807 0.905406 0.920163 0.937151 0.944119 0.972498 0.975469 0.994931 1.021306 1.028939 1.038778 1.044661 1.067068 1.077275 1.082218 1.112872 1.151910 1.179680 1.209512 1.266849 1.303737 1.327402 1.335084 1.383297 1.422832 1.464631 1.630710 1.687923 1.794137 5.147570 5.150898 5.241977 7.395527 7.615713 22.285049 22.385403 22.389216 22.488908 22.518103 22.572273 22.574248 22.628602 22.667176 22.700995 22.786437 31.430801 31.520449 41.483388 41.515238 41.553253 191.667513</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="215">121.096110 29.116217 29.115737 29.116974 22.047011 22.048094 15.956479 15.960705 15.956887 15.955787 15.958644 15.956888 15.954583 15.954872 15.955879 15.954425 15.953500 18.392440 17.452266 17.460422 17.472838 2.482693 2.542490 2.836124 1.900767 1.446584 2.031301 1.100699 1.492953 1.608540 1.872031 1.639317 1.711364 1.649357 1.553766 1.758003 1.751438 1.754948 1.397376 1.478845 1.550278 1.522849 1.205497 1.372908 1.495838 1.245482 2.000093 1.428737 1.448810 1.295792 1.413888 1.334817 1.491425 1.327281 1.469731 1.392188 2.022604 1.510376 1.415338 2.036091 1.788007 2.280791 1.153674 0.786851 2.408962 1.291940 1.813806 1.730491 1.621284 1.793228 2.029264 1.833434 1.428285 1.611460 1.954604 1.851218 2.198246 2.013387 0.560613 1.432259 0.421410 0.788674 1.173502 1.545593 1.200149 1.610948 1.745571 1.530773 1.417882 1.902859 1.358437 1.675632 1.197184 1.387573 1.549155 1.535451 1.408456 1.777119 1.634452 1.334669 1.234804 1.556969 1.557131 1.627779 1.276964 1.172257 1.880070 1.815167 1.375343 1.257986 1.327552 1.673991 1.812490 1.268355 1.606342 1.382555 1.665046 1.211152 1.566350 1.998646 1.863046 1.703229 2.187269 1.664323 1.680482 1.904994 2.054180 1.604940 1.802395 1.932163 1.814087 2.200221 2.343744 1.969909 2.032323 1.392699 2.114208 3.193833 2.436253 2.134667 2.000354 2.533066 2.307351 2.476347 3.032887 2.274295 2.390638 2.369885 2.614532 2.055071 2.663429 2.478972 2.413825 2.428257 2.335024 2.350423 2.460939 2.542144 2.707682 2.620055 2.780265 2.663324 2.861447 2.803064 2.816440 2.873748 2.970074 3.027556 2.969619 2.878890 2.832101 2.991734 2.714119 2.539656 2.895724 2.767228 2.964936 2.874198 2.791229 2.820843 2.797811 2.828140 2.948038 3.007071 3.263556 2.840440 2.805623 3.049480 3.236731 3.388171 5.052097 5.305740 5.418815 13.838794 13.883600 13.884000 26.495799 6.639441 57.404581 57.399614 57.408464 57.391022 57.400612 57.393725 57.396075 57.398212 57.395210 57.394104 57.383669 80.072858 80.069077 105.849605 105.842907 105.842079 495.207306</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.158988823681D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6493.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T02:00:29.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.021131 0.214483 -0.253702 -0.237771 -0.188252 -0.613379 -0.290637 0.353430 0.214617 -0.833754 -0.283176 -0.348452 -0.268380 -0.169122 -0.375010 0.230703 -0.113008 -0.517618 0.293604 0.343346 0.267644 0.243413 0.249499 0.242020 0.243428 0.323835 0.318100 0.242736 0.238166 0.243954 0.208151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-13.97223 -10.04504 -9.99827 -9.98435 -9.97446 -9.96171 -9.95403 -9.92348 -9.92117 -9.92049 -9.91950 -9.91043 -7.68375 -5.70714 -5.70201 -5.69301 -1.02452 -0.98697 -0.94686 -0.87466 -0.79871 -0.78630 -0.75024 -0.72158 -0.71656 -0.68018 -0.66891 -0.63853 -0.60940 -0.56348 -0.54149 -0.52010 -0.51666 -0.49598 -0.48739 -0.47178 -0.46766 -0.45960 -0.43676 -0.42653 -0.42114 -0.41189 -0.39992 -0.38591 -0.38067 -0.37650 -0.36430 -0.35115 -0.34391 -0.33842 -0.33631 -0.32125 -0.31772 -0.30326 -0.29730 -0.28995 -0.27155 -0.25145 -0.24689 -0.24282 -0.22998 -0.21655 -0.21393 -0.19836 -0.19143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.06134 -0.05375 -0.03968 -0.03608 -0.00312 0.00676 0.01830 0.02161 0.04900 0.05244 0.05619 0.06272 0.06979 0.08382 0.09051 0.10178 0.10350 0.10987 0.11697 0.13658 0.13990 0.15476 0.15840 0.16343 0.17268 0.17577 0.17718 0.18358 0.19768 0.20829 0.21787 0.22191 0.22711 0.23304 0.24149 0.25392 0.27049 0.27757 0.28090 0.28630 0.29497 0.30428 0.30920 0.31655 0.32638 0.33686 0.34180 0.34777 0.35500 0.36199 0.36327 0.37283 0.38281 0.39609 0.39974 0.40485 0.41383 0.41732 0.42260 0.43106 0.43817 0.44077 0.45629 0.46002 0.46795 0.47222 0.47911 0.50045 0.50797 0.52312 0.53833 0.54542 0.55359 0.58575 0.60289 0.61163 0.62096 0.62686 0.63980 0.64560 0.66660 0.68223 0.70240 0.70742 0.73507 0.75953 0.76842 0.77537 0.79293 0.79934 0.81935 0.83075 0.83646 0.86651 0.87881 0.90541 0.92016 0.93715 0.94412 0.97250 0.97547 0.99493 1.02131 1.02894 1.03878 1.04466 1.06707 1.07727 1.08222 1.11287 1.15191 1.17968 1.20951 1.26685 1.30374 1.32740 1.33508 1.38330 1.42283 1.46463 1.63071 1.68792 1.79414 5.14757 5.15090 5.24198 7.39553 7.61571 22.28505 22.38540 22.38922 22.48891 22.51810 22.57227 22.57425 22.62860 22.66718 22.70099 22.78644 31.43080 31.52045 41.48339 41.51524 41.55325 191.66751</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="215">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="215">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="215">-88.08256 -18.82180 -18.80697 -18.77701 -14.02552 -13.97223 -10.04504 -9.99827 -9.98435 -9.97446 -9.96171 -9.95403 -9.92348 -9.92117 -9.92049 -9.91950 -9.91043 -7.68375 -5.70714 -5.70201 -5.69301 -1.02452 -0.98697 -0.94686 -0.87466 -0.79871 -0.78630 -0.75024 -0.72158 -0.71656 -0.68018 -0.66891 -0.63853 -0.60940 -0.56348 -0.54149 -0.52010 -0.51666 -0.49598 -0.48739 -0.47178 -0.46766 -0.45960 -0.43676 -0.42653 -0.42114 -0.41189 -0.39992 -0.38591 -0.38067 -0.37650 -0.36430 -0.35115 -0.34391 -0.33842 -0.33631 -0.32125 -0.31772 -0.30326 -0.29730 -0.28995 -0.27155 -0.25145 -0.24689 -0.24282 -0.22998 -0.21655 -0.21393 -0.19836 -0.19143 -0.06134 -0.05375 -0.03968 -0.03608 -0.00312 0.00676 0.01830 0.02161 0.04900 0.05244 0.05619 0.06272 0.06979 0.08382 0.09051 0.10178 0.10350 0.10987 0.11697 0.13658 0.13990 0.15476 0.15840 0.16343 0.17268 0.17577 0.17718 0.18358 0.19768 0.20829 0.21787 0.22191 0.22711 0.23304 0.24149 0.25392 0.27049 0.27757 0.28090 0.28630 0.29497 0.30428 0.30920 0.31655 0.32638 0.33686 0.34180 0.34777 0.35500 0.36199 0.36327 0.37283 0.38281 0.39609 0.39974 0.40485 0.41383 0.41732 0.42260 0.43106 0.43817 0.44077 0.45629 0.46002 0.46795 0.47222 0.47911 0.50045 0.50797 0.52312 0.53833 0.54542 0.55359 0.58575 0.60289 0.61163 0.62096 0.62686 0.63980 0.64560 0.66660 0.68223 0.70240 0.70742 0.73507 0.75953 0.76842 0.77537 0.79293 0.79934 0.81935 0.83075 0.83646 0.86651 0.87881 0.90541 0.92016 0.93715 0.94412 0.97250 0.97547 0.99493 1.02131 1.02894 1.03878 1.04466 1.06707 1.07727 1.08222 1.11287 1.15191 1.17968 1.20951 1.26685 1.30374 1.32740 1.33508 1.38330 1.42283 1.46463 1.63071 1.68792 1.79414 5.14757 5.15090 5.24198 7.39553 7.61571 22.28505 22.38540 22.38922 22.48891 22.51810 22.57227 22.57425 22.62860 22.66718 22.70099 22.78644 31.43080 31.52045 41.48339 41.51524 41.55325 191.66751</array>
                        <matrix cols="215"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="215">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="215">1.21346 0.78437 0.98450 1.31724 1.35914 0.22591 0.50499 0.56030 0.01281 0.02775 0.02431 0.74107 1.22732 0.97809 1.00785 1.08232 0.85023 1.80182 1.79125 1.80181 0.21073 0.21191 0.21072 0.73808 0.60859 0.73812 0.72461 0.41084 0.70956 1.13231 0.85935 0.94417 0.90676 1.07428 1.06323 1.29833 0.28875 0.23734 0.44904 1.13241 0.85929 0.95225 0.88946 1.06957 1.11003 1.23356 0.27879 0.29982 0.44658 1.13256 0.85911 0.98211 0.85120 1.19529 1.14842 1.02559 0.32521 0.34687 0.33116 1.15908 0.83139 0.81963 0.70949 1.08961 0.99622 1.06123 0.36914 0.23243 0.33452 1.15970 0.83056 0.87298 0.76748 0.93290 1.01937 0.99718 0.21556 0.22306 0.32803 1.17437 0.81393 0.75521 0.38159 0.90802 0.87774 0.80711 -0.15026 -0.12576 0.17383 1.17444 0.81388 0.77260 0.34046 0.76777 0.92784 0.84019 0.01852 -0.04379 0.17128 1.17430 0.81412 0.71358 0.90646 0.91273 0.90429 0.83932 0.21072 0.20103 0.18415 1.17438 0.81394 0.75639 0.55548 0.89428 0.94408 0.77824 -0.05403 0.19435 0.20652 1.17430 0.81412 0.74715 0.52412 0.90203 0.91857 0.82121 -0.01167 0.17932 0.26554 1.17450 0.81399 0.74394 0.68333 0.77156 0.90949 0.85145 -0.01678 0.04938 0.24847 1.17438 0.81406 0.75312 0.54011 0.92643 0.89556 0.79206 0.07420 0.02913 0.20412 1.17432 0.81413 0.74403 0.64923 0.89731 0.75626 0.96647 0.12502 0.06358 0.17294 1.17464 0.81392 0.80471 0.24839 0.90373 0.77969 0.75242 0.07079 0.09101 0.14407 1.17454 0.81447 0.77664 0.37464 0.84444 0.83313 0.82662 0.13114 0.15051 0.13655 1.17437 0.81434 0.75267 0.67131 0.69620 0.95260 0.97924 0.06338 0.19275 0.19874 0.49825 0.18213 0.50544 0.18570 0.50435 0.18814 0.51591 0.23556 0.51267 0.23992 0.50621 0.25227 0.50670 0.24597 0.49185 0.18918 0.48938 0.18070 0.50950 0.24342 0.51268 0.24996 0.50963 0.24544 0.50055 0.27092</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.014773 0.155088 -0.253569 -0.271767 -0.197519 -0.602747 -0.346819 0.384210 0.216800 -0.860702 -0.263625 -0.334703 -0.229318 -0.203176 -0.363302 0.216627 -0.062673 -0.495611 0.319613 0.308866 0.307510 0.248526 0.247414 0.241528 0.247333 0.318973 0.329920 0.247072 0.237357 0.244932 0.228534</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.79774011e-01 -4.05427067e-01 -1.05117967e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2362 -1.0305 -2.6718</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.5512 -77.0139 -122.2352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9224 -4.6915 -6.4769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.9511 31.5862 -13.6351 -8.9224 -4.6915 -6.4769</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">133.0175 19.9929 9.0228 64.8210 -118.8888 -23.2574 28.0672 -32.4763 -55.0004 -9.2582</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5086.6826 -3620.1986 -356.0922 603.7194 -4.2451 584.3359 -351.0557 67.5414 -66.9678 -1373.2512 -947.6017 -858.6274 35.9093 -50.9517 341.6773</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">-1172.5217601</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.833E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.832E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.3461825,23.4835619,-10.1373795,-6.633562,-3.4879936,-4.8154045</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13Br1N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.879774 -0.4054271 -1.0511797</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.85594788"
                        y3="1.01548564"
                        z3="0.02672874">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010169 0.000000076 0.000003969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002455 -0.000011274 -0.000017240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000050841 0.000001233 -0.000017118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047117 -0.000020578 -0.000004465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013081 -0.000000485 -0.000014212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006362 0.000024260 0.000004718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001619 -0.000010924 0.000016281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000056731 0.000014826 -0.000016897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000068274 -0.000022106 0.000003780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001117 0.000013224 0.000023632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000052281 0.000015358 0.000023415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017230 -0.000004417 0.000006840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000041464 -0.000027872 -0.000016467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000194 0.000026976 0.000008734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004604 0.000005879 -0.000001712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005939 -0.000000688 0.000035997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000523 -0.000001537 -0.000006892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000055713 0.000022976 -0.000004535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011182 -0.000017223 -0.000008571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003001 0.000000500 0.000013268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004909 -0.000004049 -0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000436 -0.000001623 -0.000006917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002069 -0.000003636 -0.000001719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002268 0.000001045 -0.000002398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003787 0.000008452 -0.000000648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006693 -0.000004701 -0.000011951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003155 -0.000005262 0.000004061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005181 -0.000003205 -0.000002950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005834 -0.000003233 0.000000489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004445 -0.000005358 0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002166 0.000013367 -0.000006257</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.25522611"
                        y3="2.63712227"
                        z3="-0.37671086"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.97038316"
                        y3="-1.02236476"
                        z3="0.11824429"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.14596973"
                        y3="-3.81036862"
                        z3="-0.61252263"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.56714707"
                        y3="-1.85768891"
                        z3="0.60050395"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.59178352"
                        y3="5.12099106"
                        z3="-1.14372059"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.69189548"
                        y3="4.24512218"
                        z3="0.728817"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63928606"
                        y3="0.69504816"
                        z3="0.51593607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38107944"
                        y3="-0.63280545"
                        z3="0.06626145"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.47764875"
                        y3="1.57652964"
                        z3="1.00823454"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97267915"
                        y3="1.16842955"
                        z3="0.49928073"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4305857"
                        y3="-1.46405954"
                        z3="-0.39006386"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00983147"
                        y3="0.33286899"
                        z3="0.04226006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.75852494"
                        y3="-0.97785482"
                        z3="-0.40286674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.29444614"
                        y3="-2.38182278"
                        z3="-0.27531265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.78492828"
                        y3="-2.59395977"
                        z3="-0.025347"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.22414653"
                        y3="4.16861537"
                        z3="-0.19862515"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.56272662"
                        y3="-4.2147506"
                        z3="-0.42958736"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.11465365"
                        y3="2.3215664"
                        z3="1.73420557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.32543847"
                        y3="0.99770194"
                        z3="1.40138079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.15548073"
                        y3="2.19601574"
                        z3="0.82848438"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.24172007"
                        y3="-2.48278849"
                        z3="-0.74072241"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.57326236"
                        y3="-1.61632179"
                        z3="-0.75567593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.72692262"
                        y3="-3.12408855"
                        z3="0.32429192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.07558655"
                        y3="-2.56256264"
                        z3="-1.34619476"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.11132762"
                        y3="6.01764728"
                        z3="-1.18240291"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32816306"
                        y3="4.93503006"
                        z3="-1.82258303"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.23221782"
                        y3="-3.46168902"
                        z3="-0.87727252"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.64733272"
                        y3="-5.18002169"
                        z3="-0.94704423"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.79401144"
                        y3="-4.31551946"
                        z3="0.6440205"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.20756656"
                        y3="5.14339261"
                        z3="0.77460263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.0982999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13BrN2O3S/c1-16-10(15)5-17-9-3-2-8(12)4-7(9)6-18-11(13)14/h2-4,13H,5-6,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,12,11,15,10,8,13,9,16,17,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:31BrSOOO1NN2C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s2s8;s8;s9;s1s11;s12s13;s3;s4s5s15;s2s6s7;s4;s10;s10;s11;s12;s14;s15;s15;s6;s6;s18;s18;s18;s7;/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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000027726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13BrN2O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.85595"
                        y3="1.01549"
                        z3="0.02673"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.25523"
                        y3="2.63712"
                        z3="-0.37671"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.97038"
                        y3="-1.02236"
                        z3="0.11824"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.14597"
                        y3="-3.81037"
                        z3="-0.61252"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.56715"
                        y3="-1.85769"
                        z3="0.6005"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.59178"
                        y3="5.12099"
                        z3="-1.14372"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.6919"
                        y3="4.24512"
                        z3="0.72882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63929"
                        y3="0.69505"
                        z3="0.51594"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38108"
                        y3="-0.63281"
                        z3="0.06626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.47765"
                        y3="1.57653"
                        z3="1.00823"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97268"
                        y3="1.16843"
                        z3="0.49928"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.43059"
                        y3="-1.46406"
                        z3="-0.39006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.00983"
                        y3="0.33287"
                        z3="0.04226"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.75853"
                        y3="-0.97786"
                        z3="-0.40287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.29445"
                        y3="-2.38182"
                        z3="-0.27531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.78493"
                        y3="-2.59396"
                        z3="-0.02535"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.22415"
                        y3="4.16861"
                        z3="-0.19863"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.56273"
                        y3="-4.21475"
                        z3="-0.42959"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.11465"
                        y3="2.32157"
                        z3="1.73421"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.32544"
                        y3="0.9977"
                        z3="1.40138"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.15548"
                        y3="2.19602"
                        z3="0.82848"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.24172"
                        y3="-2.48279"
                        z3="-0.74072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.57326"
                        y3="-1.61632"
                        z3="-0.75568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.72692"
                        y3="-3.12409"
                        z3="0.32429"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.07559"
                        y3="-2.56256"
                        z3="-1.3462"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.11133"
                        y3="6.01765"
                        z3="-1.1824"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32816"
                        y3="4.93503"
                        z3="-1.82258"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.23222"
                        y3="-3.46169"
                        z3="-0.87727"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.64733"
                        y3="-5.18002"
                        z3="-0.94704"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.79401"
                        y3="-4.31552"
                        z3="0.64402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.20757"
                        y3="5.14339"
                        z3="0.7746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 Br 1 N 2 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.0982999999998</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/C11H13BrN2O3S/c1-16-10(15)5-17-9-3-2-8(12)4-7(9)6-18-11(13)14/h2-4,13H,5-6,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,12,11,15,10,8,13,9,16,17,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:31BrSOOO1NN2C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s2s8;s8;s9;s1s11;s12s13;s3;s4s5s15;s2s6s7;s4;s10;s10;s11;s12;s14;s15;s15;s6;s6;s18;s18;s18;s7;/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-11546.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=000027726-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000027726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">79 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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="31">78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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="31">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">0.000154 0.000040 0.096087 0.030861</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">-8.342071e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1343.4235190269</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">215</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">491</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">215</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.855948"
                                 y3="1.015486"
                                 z3="0.026729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.255226"
                                 y3="2.637122"
                                 z3="-0.376711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.970383"
                                 y3="-1.022365"
                                 z3="0.118244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.14597"
                                 y3="-3.810369"
                                 z3="-0.612523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.567147"
                                 y3="-1.857689"
                                 z3="0.600504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.591784"
                                 y3="5.120991"
                                 z3="-1.143721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.691895"
                                 y3="4.245122"
                                 z3="0.728817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.639286"
                                 y3="0.695048"
                                 z3="0.515936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.381079"
                                 y3="-0.632805"
                                 z3="0.066261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.477649"
                                 y3="1.57653"
                                 z3="1.008235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.972679"
                                 y3="1.16843"
                                 z3="0.499281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.430586"
                                 y3="-1.46406"
                                 z3="-0.390064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.009831"
                                 y3="0.332869"
                                 z3="0.04226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.758525"
                                 y3="-0.977855"
                                 z3="-0.402867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.294446"
                                 y3="-2.381823"
                                 z3="-0.275313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.784928"
                                 y3="-2.59396"
                                 z3="-0.025347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.224147"
                                 y3="4.168615"
                                 z3="-0.198625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.562727"
                                 y3="-4.214751"
                                 z3="-0.429587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.114654"
                                 y3="2.321566"
                                 z3="1.734206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.325438"
                                 y3="0.997702"
                                 z3="1.401381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.155481"
                                 y3="2.196016"
                                 z3="0.828484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.24172"
                                 y3="-2.482788"
                                 z3="-0.740722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.573262"
                                 y3="-1.616322"
                                 z3="-0.755676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.726923"
                                 y3="-3.124089"
                                 z3="0.324292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.075587"
                                 y3="-2.562563"
                                 z3="-1.346195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.111328"
                                 y3="6.017647"
                                 z3="-1.182403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.328163"
                                 y3="4.93503"
                                 z3="-1.822583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.232218"
                                 y3="-3.461689"
                                 z3="-0.877273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.647333"
                                 y3="-5.180022"
                                 z3="-0.947044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.794011"
                                 y3="-4.315519"
                                 z3="0.64402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.207567"
                                 y3="5.143393"
                                 z3="0.774603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Br 1 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.0982999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrN2O3S/c1-16-10(15)5-17-9-3-2-8(12)4-7(9)6-18-11(13)14/h2-4,13H,5-6,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,12,11,15,10,8,13,9,16,17,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:31BrSOOO1NN2C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s2s8;s8;s9;s1s11;s12s13;s3;s4s5s15;s2s6s7;s4;s10;s10;s11;s12;s14;s15;s15;s6;s6;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.335528 0.000000 6.173115 3.703777 0.000000 9.366334 6.723144 3.611117 0.000000 8.918121 5.148131 2.770113 2.337046 0.000000 6.921193 2.682921 6.283050 9.304581 7.784413 0.000000 5.316278 2.756653 5.557192 9.023266 7.443131 2.433388 0.000000 4.257023 2.856159 2.387195 5.991691 4.921148 4.884564 3.556840 0.000000 4.768949 3.683224 1.407448 4.795595 4.168242 5.959588 4.932521 1.425508 0.000000 5.452099 1.909858 2.790901 6.226193 4.637359 4.148150 2.926993 1.505627 2.550665 0.000000 2.925737 3.652915 3.688683 7.226695 6.313265 4.989856 3.340528 1.415028 2.442365 2.535683 0.000000 4.249114 4.902393 2.493617 5.147768 5.110137 6.929710 5.864496 2.471586 1.414455 3.852504 2.831043 0.000000 1.968338 4.865782 4.205299 7.449097 6.954626 6.107724 4.598903 2.444387 2.800614 3.826528 1.408089 2.431023 0.000000 2.925260 5.401753 3.765407 6.552111 6.464904 6.997811 5.729848 2.852013 2.447732 4.357627 2.457227 1.414207 1.406872 0.000000 7.032801 5.020122 1.451906 2.362752 2.491373 7.585518 6.990724 3.719211 2.446042 4.240662 4.886553 2.877717 5.098746 4.291150 0.000000 8.450669 5.461471 2.404808 1.398134 1.243242 8.098216 7.709092 4.778682 3.725335 4.876968 6.088156 4.379526 6.492313 5.786552 1.526113 0.000000 5.983341 1.854807 5.253908 8.507206 6.937622 1.391181 1.305808 3.649902 4.846658 2.870484 3.783415 5.873825 5.022906 5.951823 6.637745 7.233260 0.000000 10.783091 7.608582 4.836981 1.484652 2.758262 10.170273 10.026086 7.215336 6.125147 7.231468 8.517803 6.594518 8.845740 8.004932 3.750345 2.439455 9.442322 0.000000 5.415552 2.420010 3.811231 7.231642 5.538155 4.043130 2.315469 2.167526 3.428717 1.101761 2.685465 4.607738 4.071855 4.869129 5.248995 5.864195 2.675708 8.196999 0.000000 6.332418 2.419553 2.419334 5.521566 3.717515 4.900745 3.881715 2.176178 2.711697 1.099251 3.423523 4.106728 4.591707 4.882304 3.772725 4.131065 3.718541 6.403292 1.824661 0.000000 3.054339 3.644172 4.542405 8.139935 7.016621 4.471301 2.520090 2.156256 3.425159 2.710986 1.094406 3.925110 2.195308 3.457361 5.837549 6.934013 3.257104 9.370966 2.447368 3.725717 0.000000 5.088177 5.707953 2.786406 4.585927 5.031385 7.832088 6.908446 3.469979 2.194165 4.742694 3.924704 1.093818 3.415729 2.163254 2.580492 4.091212 6.832554 6.065320 5.571969 4.826253 5.018822 0.000000 3.030487 6.445905 4.664893 7.069824 7.272065 7.930295 6.697949 3.945585 3.439901 5.451199 3.448424 2.178971 2.180253 1.093577 4.950891 6.474236 6.942342 8.547075 5.941986 5.956784 4.365041 2.487383 0.000000 6.956513 5.827698 2.125787 2.683354 3.122008 8.375838 7.515448 4.060673 2.738749 4.756652 5.073873 2.814400 5.098375 4.157334 1.110210 2.153757 7.328694 4.058481 5.658435 4.302035 6.071736 2.328321 4.683085 0.000000 7.061902 5.292343 2.127877 2.526219 3.239499 7.701433 7.333092 4.125573 2.800156 4.799267 5.159265 2.898586 5.196342 4.254595 1.107860 2.160433 6.881179 3.966112 5.853800 4.504119 6.149236 2.396429 4.780783 1.796498 0.000000 7.152443 3.658632 7.210508 10.301636 8.783072 1.018001 2.727595 5.637183 6.784551 4.965542 5.539499 7.679924 6.599859 7.601367 8.530749 9.091023 2.097491 11.184080 4.708252 5.774933 4.877187 8.618771 8.487390 9.285495 8.635776 0.000000 7.551557 2.715925 6.275777 9.013915 7.551518 1.018670 3.326597 5.226564 6.122910 4.473972 5.520316 7.114152 6.593612 7.326583 7.478738 7.876415 2.107957 9.804149 4.577504 5.088861 5.163926 7.924566 8.251210 8.361816 7.516957 1.750022 0.000000 11.073997 7.298118 5.010448 2.131690 2.743921 9.760482 9.852389 7.327623 6.356252 7.179465 8.674298 6.972865 9.120065 8.381316 4.127289 2.732757 9.152206 1.102608 8.152013 6.351485 9.460303 6.548952 8.997591 4.674978 4.278539 10.778424 9.308069 0.000000 11.386172 8.540457 5.651629 2.059598 3.820943 11.072354 10.961259 8.037730 6.854845 8.176819 9.285433 7.145607 9.486983 8.532354 4.418483 3.317498 10.369268 1.098484 9.165593 7.396916 10.190030 6.480632 8.961850 4.605732 4.446097 12.083813 10.681654 1.816487 0.000000 11.041846 7.867916 5.073602 2.133100 2.747366 10.483437 10.167936 7.392084 6.377911 7.312994 8.711070 6.924287 9.103273 8.323267 4.102598 2.729145 9.673378 1.102850 8.193643 6.390220 9.525206 6.458054 8.902588 4.250051 4.567328 11.490764 10.181792 1.798717 1.816691 0.000000 5.559642 3.697603 6.571974 10.052226 8.476046 2.630234 1.036776 4.491951 5.877865 3.951841 4.057281 6.713019 5.188991 6.423518 7.999454 8.743373 1.986749 11.059893 3.260646 4.898543 3.096526 7.775346 7.323388 8.502723 8.312180 2.516680 3.635755 10.874142 11.992365 11.202991 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13BrN2O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.928351"
                                 y3="-2.001813"
                                 z3="-0.054155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.122804"
                                 y3="2.863464"
                                 z3="-0.291088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.998017"
                                 y3="-0.292646"
                                 z3="0.199332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.402116"
                                 y3="-1.295618"
                                 z3="-0.468739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.587008"
                                 y3="0.521908"
                                 z3="0.753546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.838397"
                                 y3="4.516311"
                                 z3="-1.078395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.420505"
                                 y3="3.03088"
                                 z3="0.7590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.317362"
                                 y3="0.169998"
                                 z3="0.551018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.672189"
                                 y3="-0.756419"
                                 z3="0.109869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.071322"
                                 y3="1.527715"
                                 z3="1.07298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.677804"
                                 y3="-0.215507"
                                 z3="0.497286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.308556"
                                 y3="-2.034702"
                                 z3="-0.374328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.028859"
                                 y3="-1.49014"
                                 z3="0.012738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.054954"
                                 y3="-2.406654"
                                 z3="-0.424071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.058252"
                                 y3="-1.207565"
                                 z3="-0.183882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.390119"
                                 y3="-0.521666"
                                 z3="0.10714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.608326"
                                 y3="3.512712"
                                 z3="-0.142852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.786737"
                                 y3="-0.808121"
                                 z3="-0.246564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.672542"
                                 y3="1.914103"
                                 z3="1.787996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.088393"
                                 y3="1.540494"
                                 z3="1.489819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.429288"
                                 y3="0.511552"
                                 z3="0.820366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.060345"
                                 y3="-2.750705"
                                 z3="-0.718697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.341237"
                                 y3="-3.393435"
                                 z3="-0.798524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.011693"
                                 y3="-2.150311"
                                 z3="0.40061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.009096"
                                 y3="-1.465397"
                                 z3="-1.2602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.748229"
                                 y3="4.96991"
                                 z3="-1.131115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.114982"
                                 y3="4.801155"
                                 z3="-1.736593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.906666"
                                 y3="0.200144"
                                 z3="-0.676403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.426431"
                                 y3="-1.538357"
                                 z3="-0.760584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.008942"
                                 y3="-0.772667"
                                 z3="0.833087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.361913"
                                 y3="3.464136"
                                 z3="0.789748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 Br 1 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.0982999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13BrN2O3S/c1-16-10(15)5-17-9-3-2-8(12)4-7(9)6-18-11(13)14/h2-4,13H,5-6,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,14,12,11,15,10,8,13,9,16,17,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:31BrSOOO1NN2C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s2s8;s8;s9;s1s11;s12s13;s3;s4s5s15;s2s6s7;s4;s10;s10;s11;s12;s14;s15;s15;s6;s6;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3255971 0.1431608 0.1027629</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= 9453 NPrTT= 47066 LenC2= 8165 LenP2D= 25666.</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= 215 RedAO= T EigKep= 5.60D-04 NBF= 215</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215</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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31.</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">-1172.16548328567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1171.92340338985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.242079895824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.39136630182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.467962911969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.36714967524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024216626582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.46720203321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100052357974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.51880049388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051598460670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52126081309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002460319209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52171341149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452598405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175444788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041036390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175651646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002068577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175707808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000561618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175712600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175713070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175713136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175713138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.52175713139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1172.52175713</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">1.158988839196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.437252309337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762318193983e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=274795199.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      160649 IEndB=      160649 NGot=  2818572288 MDV=  2548815830</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2548815830 LenY=  2548769164</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23220 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 2818571759 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=274644019.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 4.00D+02 7.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 94 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.40D+02 3.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 6.11D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 5.46D-04 3.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 8.00D-08 4.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 7.82D-12 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 1.23D-15 3.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 469 with 96 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 182.07 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">249.410 0.726 191.460 -7.732 3.394 105.343</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">416.018 13.021 339.220 -30.690 20.108 199.241</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">PT1520S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T02:03:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.08259 -18.82180 -18.80696 -18.77701 -14.02553 -13.97223 -10.04503 -9.99827 -9.98434 -9.97445 -9.96172 -9.95403 -9.92347 -9.92116 -9.92050 -9.91949 -9.91042 -7.68377 -5.70716 -5.70203 -5.69303 -1.02451 -0.98696 -0.94686 -0.87466 -0.79871 -0.78630 -0.75024 -0.72158 -0.71656 -0.68018 -0.66891 -0.63853 -0.60940 -0.56347 -0.54149 -0.52010 -0.51666 -0.49598 -0.48740 -0.47178 -0.46766 -0.45960 -0.43676 -0.42653 -0.42114 -0.41189 -0.39992 -0.38590 -0.38067 -0.37650 -0.36430 -0.35115 -0.34392 -0.33842 -0.33630 -0.32125 -0.31772 -0.30325 -0.29730 -0.28995 -0.27155 -0.25145 -0.24689 -0.24282 -0.22997 -0.21655 -0.21393 -0.19836 -0.19144</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.06133 -0.05374 -0.03967 -0.03607 -0.00312 0.00676 0.01831 0.02160 0.04899 0.05245 0.05622 0.06273 0.06979 0.08383 0.09052 0.10178 0.10351 0.10987 0.11697 0.13658 0.13991 0.15476 0.15840 0.16343 0.17270 0.17577 0.17718 0.18358 0.19769 0.20831 0.21790 0.22193 0.22712 0.23307 0.24151 0.25400 0.27051 0.27759 0.28096 0.28635 0.29499 0.30431 0.30922 0.31655 0.32640 0.33691 0.34181 0.34778 0.35499 0.36201 0.36328 0.37283 0.38282 0.39608 0.39977 0.40488 0.41384 0.41733 0.42260 0.43109 0.43818 0.44080 0.45632 0.46003 0.46796 0.47221 0.47913 0.50045 0.50799 0.52313 0.53835 0.54541 0.55360 0.58575 0.60289 0.61164 0.62096 0.62686 0.63977 0.64563 0.66661 0.68222 0.70239 0.70742 0.73507 0.75951 0.76840 0.77535 0.79292 0.79935 0.81934 0.83074 0.83646 0.86652 0.87883 0.90541 0.92017 0.93715 0.94411 0.97250 0.97547 0.99494 1.02131 1.02894 1.03878 1.04467 1.06706 1.07727 1.08223 1.11286 1.15193 1.17973 1.20951 1.26685 1.30372 1.32743 1.33511 1.38330 1.42284 1.46464 1.63072 1.68792 1.79416 5.14754 5.15086 5.24194 7.39550 7.61571 22.28506 22.38541 22.38922 22.48891 22.51811 22.57228 22.57425 22.62860 22.66718 22.70100 22.78644 31.43080 31.52046 41.48339 41.51524 41.55326 191.66749</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.014759 0.155006 -0.253678 -0.271791 -0.197533 -0.602712 -0.346837 0.384263 0.216970 -0.860721 -0.263545 -0.334757 -0.229357 -0.203179 -0.363148 0.216653 -0.062652 -0.495651 0.319627 0.308877 0.307445 0.248502 0.247395 0.241473 0.247286 0.318976 0.329931 0.247088 0.237356 0.244935 0.228536</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br S O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.014759 0.155006 -0.253678 -0.271791 -0.197533 0.046195 -0.118301 0.384263 0.216970 -0.232218 0.043900 -0.086254 -0.229357 0.044217 0.125611 0.216653 -0.062652 0.233729</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">9.75892682e-01 1.94583203e-01 -1.02615117e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49410404e+02 7.26395267e-01 1.91459860e+02 -7.73188215e+00 3.39434726e+00 1.05343227e+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">-5.8375 -3.8559 -0.0015 -0.0005 -0.0004 4.1473 15.0336 21.0468 28.1218</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">14.8700 21.0323 28.0569 32.9270 50.3443 59.0829 85.8042 90.7600 104.9619 124.6241 144.3947 156.4949 177.4713 189.3318 229.3252 251.7933 301.5485 318.5899 330.5940 335.1401 383.8654 402.9661 408.8591 447.6269 460.6674 496.5525 532.7955 558.7433 566.7593 577.1421 591.0801 610.9204 640.3303 668.6270 724.8104 747.1736 760.9033 802.3665 851.4078 866.5404 890.2414 922.7691 938.7681 947.3315 995.1912 1004.1021 1029.4227 1044.4055 1076.1363 1113.8525 1118.6465 1137.3682 1149.4731 1183.5635 1200.9817 1205.3435 1236.6638 1257.8307 1279.1607 1288.6278 1357.8029 1380.3815 1397.5700 1423.5670 1427.2841 1450.4863 1453.4992 1464.2335 1476.3245 1582.3946 1591.2798 1611.4912 1637.2367 1683.8299 2961.2778 3007.6375 3023.7075 3042.1505 3111.2241 3133.3918 3153.5486 3153.8795 3155.5051 3174.4109 3369.6719 3527.0075 3674.5454</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.8523 7.7555 5.8407 5.2061 5.7066 6.1475 1.4783 2.2140 5.9585 4.6700 6.7641 5.4776 3.8394 7.0321 5.6733 3.7147 3.5222 6.5197 1.0860 6.1248 4.0431 3.1259 1.2728 4.4077 5.7639 4.2208 4.2580 3.1702 3.7410 5.0225 2.8203 7.6190 6.1616 5.3438 1.4288 3.5933 5.1549 1.5873 5.9558 6.0262 1.7937 1.3676 1.3862 6.3210 1.7513 1.8914 6.4607 1.5506 2.0688 1.2687 2.3672 3.7304 1.4294 1.2820 1.0988 1.5977 3.7552 1.2135 1.2735 2.6613 1.7453 4.1772 3.3786 1.1845 1.1870 1.1749 1.0497 1.0506 2.1153 7.3482 7.3386 1.6151 2.3748 10.0857 1.0570 1.0295 1.1022 1.0595 1.1049 1.1063 1.0882 1.1048 1.0933 1.0968 1.0768 1.0448 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0008 0.0020 0.0027 0.0033 0.0085 0.0126 0.0064 0.0107 0.0387 0.0427 0.0831 0.0790 0.0712 0.1485 0.1758 0.1388 0.1887 0.3899 0.0699 0.4053 0.3510 0.2991 0.1254 0.5203 0.7207 0.6132 0.7122 0.5831 0.7080 0.9857 0.5806 1.6754 1.4885 1.4076 0.4422 1.1819 1.7584 0.6021 2.5437 2.6661 0.8375 0.6861 0.7198 3.3423 1.0220 1.1235 4.0338 0.9965 1.4116 0.9274 1.7453 2.8432 1.1128 1.0581 0.9338 1.3677 3.3836 1.1312 1.2277 2.6038 1.8958 4.6895 3.8881 1.4143 1.4246 1.4563 1.3066 1.3272 2.7164 10.8408 10.9486 2.4712 3.7506 16.8482 5.4612 5.4872 5.9375 5.7774 6.3014 6.3994 6.3760 6.4750 6.4139 6.5117 7.2037 7.6580 8.7852</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">2.3659 0.3053 0.3664 7.3113 0.6230 6.1102 0.4858 1.7693 2.3903 3.8323 1.7655 4.1651 11.8163 1.7769 6.9880 21.7212 2.6564 8.7535 15.2668 2.4828 5.2698 4.5586 289.9076 1.0214 5.3705 4.6770 6.7229 26.7195 14.2329 12.1132 60.0589 8.7998 11.8166 32.0659 84.0564 5.1335 2.9508 54.3605 45.5641 5.9197 17.8974 6.1216 11.9228 9.5836 123.8500 0.8317 91.7699 7.1167 2.7595 4.4409 275.9350 311.7238 3.5173 23.3508 18.4267 73.4720 115.0834 17.1600 7.1180 196.6802 31.2692 12.8195 13.6635 18.6801 26.1357 107.3524 15.3212 14.3545 117.6426 6.1662 4.4730 87.6584 243.5666 169.3916 49.6670 33.0441 15.5704 8.0400 24.3555 5.2252 9.1495 13.8803 11.0211 9.2427 19.9324 37.7072 23.4243</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">35 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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