<?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-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000027451</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="-4.7858"
                        y3="-2.4637"
                        z3="-0.6497"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-4.3883"
                        y3="3.1513"
                        z3="-0.2547"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="6.7822"
                        y3="0.0096"
                        z3="-0.0961"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.5225"
                        y3="-2.6421"
                        z3="0.2184"/>
                  <atom elementType="O" id="a5" x3="0.0968" y3="0.0030" z3="1.9149"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.7138"
                        y3="0.1405"
                        z3="-0.3446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6088"
                        y3="0.1112"
                        z3="0.3369"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1289"
                        y3="0.1100"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1989"
                        y3="0.0878"
                        z3="0.7149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3447"
                        y3="-1.0455"
                        z3="0.0795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2180"
                        y3="1.3619"
                        z3="0.2372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6900"
                        y3="-0.9515"
                        z3="-0.2773"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5632"
                        y3="1.4561"
                        z3="-0.1197"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7531"
                        y3="0.0169"
                        z3="0.9452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8551"
                        y3="0.1739"
                        z3="-1.4635"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2992"
                        y3="0.2994"
                        z3="-0.3770"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1464"
                        y3="-0.0131"
                        z3="1.0023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2485"
                        y3="0.1439"
                        z3="-1.4066"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.8943"
                        y3="0.0502"
                        z3="-0.1736"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3237"
                        y3="0.2053"
                        z3="-1.2829"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6424"
                        y3="2.2632"
                        z3="0.4385"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2468"
                        y3="-0.0366"
                        z3="1.8973"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3616"
                        y3="0.2468"
                        z3="-2.4287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.3481"
                        y3="0.3791"
                        z3="-0.6549"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6354"
                        y3="-0.0862"
                        z3="1.9706"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.8164"
                        y3="0.1942"
                        z3="-2.3320"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.4518"
                        y3="-2.3262"
                        z3="-0.5255"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 Br 3 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">457.9221999999998</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/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,17,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,15,11,16,19,13,8,7,12,10,9,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:27BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s5s6s7;s4s7;s7;s1s10;s2s11;s8;s8;s12s13;s14;s15;s3s17s18;s6;s11;s14;s15;s16;s17;s18;s4;/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-25333.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=000027451.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 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">000027451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 79 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 5 6 6 6 7 7 7 8 8 10 11 11 12 13 14 14 15 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 13 19 10 27 9 8 9 20 9 10 11 14 15 12 13 21 16 16 17 22 18 23 24 19 25 19 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.9043 1.8902 1.8899 1.8012 1.3415 1.2388 1.4166 1.3994 1.0182 1.4599 1.3949 1.3947 1.3841 1.3843 1.395 1.3949 1.0882 1.3949 1.3949 1.3948 1.0797 1.3949 1.0865 1.088 1.395 1.0872 1.395 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 8 8 9 9 9 10 6 6 14 5 5 6 4 4 7 7 7 13 1 1 10 2 2 11 8 8 17 8 8 18 12 12 13 14 14 19 15 15 19 3 3 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">27 9 20 20 10 11 11 14 15 15 6 7 7 7 12 12 13 21 21 10 16 16 11 16 16 17 22 22 18 23 23 13 24 24 19 25 25 19 26 26 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">96.4785 128.2981 114.9446 116.7567 122.9556 117.0463 119.9981 119.2293 119.2286 121.5421 125.471 118.8448 115.6733 118.6842 121.3095 120.0062 120.0038 119.8976 120.0986 123.4673 116.5406 119.9921 119.9869 120.0125 120.0007 119.233 125.2189 115.5482 119.2333 121.3333 119.4334 119.9991 120.3295 119.6714 120.0041 119.1562 120.8398 119.9956 119.0913 120.9132 120.0002 120.0078 119.992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">27 27 9 9 20 20 8 8 20 20 10 10 11 11 9 9 11 11 9 9 10 10 6 6 15 15 6 6 14 14 4 4 7 7 7 7 21 21 1 1 10 10 2 2 11 11 8 8 22 22 8 8 23 23 14 14 25 25 15 15 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 12 14 15 14 15 5 7 5 7 5 6 5 6 4 12 4 12 13 21 13 21 17 22 17 22 18 23 18 23 1 16 1 16 2 16 2 16 13 24 13 24 12 24 12 24 19 25 19 25 19 26 19 26 3 18 3 18 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-49.3212 130.6827 0.0023 179.9974 -179.7212 0.2738 -0.0027 -178.7782 179.7166 0.9411 -88.8674 89.9941 91.1396 -89.9989 -0.005 179.9911 179.9877 -0.0162 -179.9969 -0.0154 0.0099 179.9915 -179.9983 0.012 0.0068 -179.9829 179.9988 -0.0028 -0.0062 179.9921 -0.002 -179.9873 -179.998 0.0167 -179.999 -0.0041 0.0195 -179.9856 -179.9972 0.0113 -0.0108 179.9977 179.9994 -0.009 0.0046 179.9961 -0.0129 179.9971 179.9778 -0.0122 0.0118 179.9995 -179.9866 0.0011 179.998 0.0186 -0.0122 -179.9916 -179.9974 -0.018 0.0151 179.9945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8646 NPrTT= 42282 LenC2= 7809 LenP2D= 25077.</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= 217 RedAO= T EigKep= 5.22D-04 NBF= 217</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217</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 21 out of a maximum of 143</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="75">0.00451 0.01149 0.01421 0.01547 0.01684 0.01874 0.02008 0.02069 0.02124 0.02149 0.02154 0.02156 0.02156 0.02156 0.02160 0.02164 0.02187 0.02204 0.02225 0.02235 0.02293 0.02332 0.04168 0.04929 0.08117 0.14463 0.15114 0.16000 0.16001 0.16010 0.16016 0.16139 0.17838 0.18639 0.18767 0.21915 0.22343 0.23083 0.23258 0.23539 0.23734 0.24143 0.24681 0.24880 0.25001 0.25026 0.25715 0.26472 0.28825 0.34944 0.35039 0.35125 0.35156 0.35172 0.35318 0.36274 0.37313 0.39458 0.42378 0.42863 0.43158 0.44148 0.44672 0.44861 0.45719 0.46424 0.46467 0.46681 0.47043 0.47740 0.49565 0.50779 0.57946 0.76793 0.82228</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59409605D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00159440 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000071 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.69100 3.69984 3.70406 3.41531 2.75326 2.44026 2.69488 2.61354 1.93151 2.83545 2.72701 2.69384 2.68346 2.68575 2.69939 2.64516 2.06795 2.65517 2.66633 2.66668 2.06007 2.66086 2.07382 2.06435 2.66319 2.06661 2.66640 2.06598 1.56098 2.25016 2.00286 2.02895 2.11873 2.07291 2.09153 2.15948 2.03671 2.08698 2.10618 2.14121 2.03541 2.16311 2.07975 2.04031 2.10531 2.10660 2.06941 2.09535 2.03988 2.14791 2.08969 2.08317 2.11027 2.08826 2.09114 2.10375 2.10717 2.09956 2.07646 2.06815 2.10247 2.11237 2.09518 2.08654 2.10147 2.07759 2.09829 2.10731 2.08837 2.08362 2.11119 0.12987 -3.00507 -0.04130 3.10665 -3.12715 0.02080 -0.09885 3.07169 2.98630 -0.12634 -0.36014 2.75187 2.77461 -0.39657 0.08334 -3.06477 -3.05134 0.08375 3.08650 -0.12160 -0.06183 3.01326 -3.13058 0.01872 0.00448 -3.12941 3.13326 -0.00709 -0.00225 3.14058 -0.04628 3.08450 3.10150 -0.05091 3.13186 0.00209 0.05538 -3.07439 3.12465 0.00449 -0.00646 -3.12662 -3.09773 0.02230 0.03208 -3.13107 -0.00334 3.14059 3.13049 -0.00876 -0.00114 -3.14146 3.13923 -0.00110 -3.14088 -0.00009 -0.00165 3.13915 -3.14006 0.00233 0.00025 -3.14054</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00008 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00005 0.00002 0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00002 -0.00014 -0.00004 0.00009 -0.00007 0.00002 0.00005 -0.00003 0.00002 -0.00004 -0.00001 0.00008 0.00002 0.00000 -0.00004 0.00005 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00016 -0.00002 0.00025 -0.00023 0.00006 -0.00014 0.00008 -0.00003 0.00002 0.00001 0.00009 -0.00005 -0.00005 0.00001 0.00005 -0.00007 -0.00005 -0.00024 0.00028 -0.00009 0.00003 0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00004 -0.00001 0.00004 -0.00009 0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00019 0.00064 -0.00033 -0.00003 -0.00027 0.00003 -0.00046 0.00014 -0.00050 0.00010 -0.00016 -0.00076 0.00017 -0.00044 0.00071 -0.00011 0.00037 -0.00044 0.00024 0.00000 0.00057 0.00032 0.00024 0.00025 -0.00007 -0.00006 -0.00020 -0.00007 0.00008 0.00022 -0.00076 -0.00070 0.00001 0.00007 -0.00054 -0.00031 -0.00028 -0.00005 0.00024 -0.00003 0.00018 -0.00008 0.00017 0.00043 -0.00006 0.00020 -0.00003 0.00004 -0.00004 0.00003 -0.00001 0.00004 -0.00014 -0.00010 0.00007 0.00011 0.00000 0.00004 -0.00005 -0.00009 -0.00009 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">0.00009 0.00010 0.00006 -0.00016 0.00026 0.00001 -0.00011 0.00009 0.00001 -0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00010 -0.00013 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00010 -0.00005 -0.00002 0.00005 -0.00001 -0.00001 0.00002 -0.00014 0.00010 0.00005 -0.00009 0.00015 -0.00006 -0.00005 0.00014 -0.00009 0.00001 -0.00021 0.00020 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00003 -0.00005 0.00008 -0.00002 -0.00004 0.00006 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00059 0.00041 -0.00145 -0.00150 -0.00089 -0.00094 0.00001 -0.00003 -0.00056 -0.00060 -0.00011 -0.00007 -0.00041 -0.00037 0.00055 0.00073 0.00085 0.00103 -0.00055 -0.00043 -0.00084 -0.00073 0.00015 0.00050 0.00020 0.00055 -0.00017 -0.00031 -0.00022 -0.00036 -0.00019 -0.00043 -0.00037 -0.00060 0.00015 0.00015 0.00005 0.00006 -0.00028 0.00005 -0.00006 0.00028 0.00030 -0.00003 0.00030 -0.00004 -0.00001 -0.00007 -0.00036 -0.00042 0.00004 -0.00004 0.00017 0.00010 -0.00007 -0.00018 -0.00001 -0.00011 0.00006 0.00016 0.00013 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">0.00007 -0.00003 0.00002 -0.00007 0.00019 0.00003 -0.00006 0.00006 0.00003 -0.00006 0.00000 0.00013 0.00001 -0.00003 0.00006 -0.00008 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00026 -0.00007 0.00023 -0.00019 0.00005 -0.00015 0.00010 -0.00018 0.00011 0.00006 -0.00001 0.00011 -0.00011 -0.00004 0.00020 -0.00015 -0.00004 -0.00044 0.00048 -0.00010 0.00006 0.00004 -0.00003 0.00007 -0.00005 -0.00003 -0.00002 0.00004 -0.00005 -0.00001 0.00006 0.00007 -0.00013 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00041 0.00105 -0.00178 -0.00153 -0.00116 -0.00091 -0.00045 0.00011 -0.00106 -0.00050 -0.00027 -0.00084 -0.00024 -0.00081 0.00125 0.00062 0.00122 0.00059 -0.00030 -0.00044 -0.00027 -0.00041 0.00040 0.00075 0.00014 0.00049 -0.00038 -0.00038 -0.00013 -0.00014 -0.00095 -0.00113 -0.00035 -0.00053 -0.00040 -0.00016 -0.00023 0.00000 -0.00005 0.00002 0.00012 0.00020 0.00047 0.00040 0.00024 0.00016 -0.00004 -0.00004 -0.00040 -0.00039 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00007 -0.00001 -0.00007 0.00001 0.00007 0.00004 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.69107 3.69981 3.70408 3.41524 2.75346 2.44028 2.69482 2.61360 1.93154 2.83539 2.72700 2.69397 2.68347 2.68572 2.69945 2.64508 2.06792 2.65514 2.66634 2.66666 2.06008 2.66089 2.07380 2.06435 2.66321 2.06660 2.66638 2.06597 1.56072 2.25009 2.00309 2.02876 2.11878 2.07276 2.09163 2.15930 2.03683 2.08704 2.10617 2.14132 2.03530 2.16306 2.07994 2.04016 2.10526 2.10616 2.06989 2.09525 2.03994 2.14795 2.08966 2.08324 2.11022 2.08824 2.09113 2.10379 2.10712 2.09955 2.07651 2.06822 2.10234 2.11243 2.09516 2.08656 2.10146 2.07759 2.09831 2.10728 2.08836 2.08362 2.11121 0.13028 -3.00402 -0.04308 3.10513 -3.12832 0.01989 -0.09930 3.07179 2.98524 -0.12685 -0.36040 2.75104 2.77437 -0.39737 0.08459 -3.06414 -3.05012 0.08434 3.08620 -0.12203 -0.06210 3.01285 -3.13018 0.01947 0.00462 -3.12892 3.13288 -0.00747 -0.00239 3.14045 -0.04723 3.08337 3.10114 -0.05144 3.13146 0.00193 0.05514 -3.07439 3.12460 0.00451 -0.00633 -3.12642 -3.09726 0.02270 0.03231 -3.13091 -0.00338 3.14056 3.13010 -0.00915 -0.00111 -3.14146 3.13926 -0.00109 -3.14089 -0.00015 -0.00165 3.13908 -3.14005 0.00240 0.00029 -3.14045</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">0.000078 0.000021 0.006725 0.001595</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.203166e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 5 6 6 6 7 7 7 8 8 10 11 11 12 13 14 14 15 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 13 19 10 27 9 8 9 20 9 10 11 14 15 12 13 21 16 16 17 22 18 23 24 19 25 19 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.9532 1.9579 1.9601 1.8073 1.457 1.2913 1.4261 1.383 1.0221 1.5005 1.4431 1.4255 1.42 1.4212 1.4285 1.3998 1.0943 1.4051 1.411 1.4111 1.0901 1.4081 1.0974 1.0924 1.4093 1.0936 1.411 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 8 8 9 9 9 10 6 6 14 5 5 6 4 4 7 7 7 13 1 1 10 2 2 11 8 8 17 8 8 18 12 12 13 14 14 19 15 15 19 3 3 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">27 9 20 20 10 11 11 14 15 15 6 7 7 7 12 12 13 21 21 10 16 16 11 16 16 17 22 22 18 23 23 13 24 24 19 25 25 19 26 26 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">89.4378 128.9247 114.7552 116.25 121.3941 118.7689 119.8359 123.7288 116.6952 119.575 120.6753 122.6824 116.6204 123.9371 119.1607 116.9012 120.6252 120.6995 118.5685 120.0546 116.8765 123.0661 119.7303 119.3568 120.9095 119.6486 119.8137 120.5362 120.7318 120.296 118.9722 118.4961 120.4625 121.0297 120.0447 119.55 120.4052 119.0372 120.223 120.7398 119.6549 119.3829 120.9623</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">27 27 9 9 20 20 8 8 20 20 10 10 11 11 9 9 11 11 9 9 10 10 6 6 15 15 6 6 14 14 4 4 7 7 7 7 21 21 1 1 10 10 2 2 11 11 8 8 22 22 8 8 23 23 14 14 25 25 15 15 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">7 12 14 15 14 15 5 7 5 7 5 6 5 6 4 12 4 12 13 21 13 21 17 22 17 22 18 23 18 23 1 16 1 16 2 16 2 16 13 24 13 24 12 24 12 24 19 25 19 25 19 26 19 26 3 18 3 18 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">7.4412 -172.1779 -2.3664 177.9981 -179.1727 1.1917 -5.6639 175.9947 171.1024 -7.239 -20.6344 157.6707 158.9733 -22.7216 4.7749 -175.5981 -174.8288 4.7983 176.8434 -6.967 -3.5425 172.6471 -179.3688 1.0725 0.2568 -179.3019 179.5225 -0.4063 -0.129 179.9422 -2.6518 176.729 177.7026 -2.9167 179.4423 0.1197 3.1728 -176.1498 179.0291 0.257 -0.37 -179.1421 -177.4871 1.2778 1.8379 -179.3972 -0.1913 179.9428 179.3641 -0.5017 -0.0653 -179.9924 179.8643 -0.0627 -179.9591 -0.0049 -0.0944 179.8598 -179.9124 0.1334 0.0144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.7858"
                                 y3="-2.4637"
                                 z3="-0.6497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-4.3883"
                                 y3="3.1513"
                                 z3="-0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="6.7822"
                                 y3="0.0096"
                                 z3="-0.0961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.5225"
                                 y3="-2.6421"
                                 z3="0.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.0968" y3="0.0030" z3="1.9149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.7138"
                                 y3="0.1405"
                                 z3="-0.3446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6088"
                                 y3="0.1112"
                                 z3="0.3369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1289"
                                 y3="0.1100"
                                 z3="-0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1989"
                                 y3="0.0878"
                                 z3="0.7149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3447"
                                 y3="-1.0455"
                                 z3="0.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2180"
                                 y3="1.3619"
                                 z3="0.2372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6900"
                                 y3="-0.9515"
                                 z3="-0.2773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5632"
                                 y3="1.4561"
                                 z3="-0.1197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7531"
                                 y3="0.0169"
                                 z3="0.9452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.8551"
                                 y3="0.1739"
                                 z3="-1.4635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.2992"
                                 y3="0.2994"
                                 z3="-0.3770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.1464"
                                 y3="-0.0131"
                                 z3="1.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.2485"
                                 y3="0.1439"
                                 z3="-1.4066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.8943"
                                 y3="0.0502"
                                 z3="-0.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3237"
                                 y3="0.2053"
                                 z3="-1.2829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.6424"
                                 y3="2.2632"
                                 z3="0.4385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.2468"
                                 y3="-0.0366"
                                 z3="1.8973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.3616"
                                 y3="0.2468"
                                 z3="-2.4287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.3481"
                                 y3="0.3791"
                                 z3="-0.6549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6354"
                                 y3="-0.0862"
                                 z3="1.9706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.8164"
                                 y3="0.1942"
                                 z3="-2.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.4518"
                                 y3="-2.3262"
                                 z3="-0.5255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 3 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">457.9221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,15,11,16,19,13,8,7,12,10,9,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:27BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s5s6s7;s4s7;s7;s1s10;s2s11;s8;s8;s12s13;s14;s15;s3s17s18;s6;s11;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.642894 0.000000 11.842395 11.604978 0.000000 3.381501 6.480750 8.723443 0.000000 6.041652 5.893647 6.981313 3.535081 0.000000 6.092663 5.924899 6.074896 3.613982 2.346260 0.000000 4.206759 4.161468 8.402779 2.757200 2.326126 2.420696 0.000000 7.387068 7.191970 4.658284 4.600207 2.997986 1.416612 3.789364 0.000000 5.423277 5.279794 7.028484 3.074213 1.238802 1.399407 1.459880 2.534235 0.000000 2.915818 4.679863 9.189362 1.801232 3.229391 3.307700 1.394904 4.634909 2.508497 0.000000 4.692058 2.855542 9.107327 4.063999 3.165373 3.228895 1.394746 4.553819 2.434809 2.415884 0.000000 1.904261 4.161863 10.517772 2.793189 4.478467 4.537670 2.416188 5.914936 3.775233 1.394982 2.789859 0.000000 4.140107 1.890163 10.446062 4.590644 4.432459 4.480414 2.415972 5.851485 3.726569 2.789700 1.394924 2.416082 0.000000 8.095190 7.890743 4.161491 5.087168 2.827798 2.416114 4.405121 1.384150 2.961819 5.278797 5.198281 6.629166 6.565132 0.000000 8.124196 7.924200 4.161597 5.470103 4.364747 2.416241 4.813707 1.384308 3.752300 5.559290 5.480882 6.746253 6.681647 2.415965 0.000000 2.818841 2.855911 11.088747 4.088641 4.966435 5.015622 2.789861 6.431524 4.248468 2.416034 2.416100 1.394925 1.394939 7.180735 7.237419 0.000000 9.408440 9.188829 2.855598 6.297822 4.151188 3.690593 5.794871 2.397286 4.355963 6.637152 6.556035 7.995445 7.928138 1.394792 2.789730 8.563194 0.000000 9.433507 9.217681 2.855710 6.611117 5.318724 3.690794 6.111368 2.397505 4.927806 6.862467 6.782420 8.092898 8.025001 2.789859 1.394884 8.610890 2.416169 0.000000 10.012527 9.787240 1.889926 6.969754 5.232597 4.184970 6.523392 2.768358 5.170255 7.325827 7.243903 8.643169 8.573725 2.416104 2.416088 9.199126 1.395028 1.395036 0.000000 5.799267 5.651465 6.569552 3.710801 3.212216 1.018226 2.523324 2.064036 2.068362 3.246690 3.179413 4.296418 4.245648 3.301804 2.538028 4.711763 4.459022 3.927229 4.705846 0.000000 5.780028 2.968032 8.737185 4.911699 3.211398 3.266616 2.154659 4.402827 2.625348 3.401412 1.088200 3.878058 2.156959 4.962160 5.311335 3.402960 6.245768 6.526755 6.928238 3.326217 0.000000 7.863554 7.669313 4.954355 4.880057 2.150437 2.721685 4.162012 2.192088 2.719374 5.040253 4.964491 6.388390 6.328708 1.079674 3.421888 6.937972 2.100014 3.867187 3.362353 3.724312 4.747953 0.000000 7.848374 7.663129 5.003898 5.517165 4.904653 2.658950 4.840559 2.158941 4.057544 5.487291 5.415091 6.533476 6.472800 3.404310 1.086493 6.969828 3.876186 2.148411 3.396866 2.338293 5.321534 4.336793 0.000000 2.897882 2.960822 12.148785 4.952324 6.032600 6.074524 3.877861 7.490895 5.336241 3.404297 3.399892 2.159253 2.152263 8.265649 8.245510 1.088013 9.646018 9.628868 10.258976 5.709107 4.298554 8.023032 7.912227 0.000000 10.063672 9.841775 2.981472 6.893661 4.539818 4.559659 6.457397 3.378822 4.997751 7.295088 7.216007 8.666838 8.600296 2.145956 3.876875 9.245917 1.087230 3.407069 2.164077 5.409343 6.875884 2.390239 4.963355 10.333442 0.000000 10.104297 9.888686 2.982901 7.398026 6.351956 4.558944 6.957953 3.378313 5.869255 7.657254 7.579386 8.825716 8.758102 3.876684 2.145088 9.323479 3.407261 1.086925 2.164600 4.613576 7.326154 4.954098 2.457267 10.303587 4.315525 0.000000 4.337959 6.750731 7.613876 1.341484 3.417848 2.734220 2.832543 3.556980 2.725793 2.364167 4.159718 3.526662 4.914395 4.233729 4.250404 4.660291 5.369176 5.382430 5.861049 2.753824 4.838328 4.288901 4.261187 5.595458 6.093252 6.113083 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2863313 0.0567745 0.0491614</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="217">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="217">1.21453 0.79729 1.21585 1.10741 1.34107 0.38958 0.29090 0.52211 0.01886 0.01399 0.01850 1.21353 0.79654 1.29571 1.01729 1.35952 0.45314 0.21972 0.53672 0.02231 0.01103 0.01744 1.21242 0.79309 0.94039 1.35770 1.37740 0.15718 0.54571 0.52656 0.00729 0.01943 0.02862 0.74102 1.22738 0.97724 1.00784 1.08118 0.88177 1.79541 1.79600 1.80619 0.21076 0.21129 0.20956 0.67260 0.67093 0.80311 0.45272 0.53236 0.82267 1.13250 0.85917 0.97580 0.85612 1.31720 1.00934 1.06246 0.41321 0.36038 0.20470 1.15915 0.83107 0.82482 0.74978 0.97612 1.15652 0.98806 0.12308 0.49195 0.15642 1.17424 0.81373 0.75717 0.34085 0.91834 0.92467 0.81039 -0.00407 -0.32996 0.19056 1.17432 0.81404 0.76893 0.25143 0.81377 0.82582 0.97211 -0.12327 0.19191 -0.22547 1.17440 0.81385 0.78523 0.25434 0.91629 0.76156 0.85834 0.09210 0.18703 0.07681 1.17431 0.81383 0.73041 0.71573 0.90835 0.87397 0.83499 0.05460 0.09876 0.23413 1.17433 0.81393 0.75356 0.52567 0.90730 0.94343 0.78935 0.05985 0.14856 0.20471 1.17442 0.81388 0.74033 0.70208 0.89408 0.84887 0.82870 -0.02213 -0.02757 0.23828 1.17443 0.81399 0.74603 0.65331 0.91620 0.82528 0.83335 0.05535 -0.05157 0.25858 1.17429 0.81404 0.75410 0.53267 0.93421 0.76834 0.95652 0.02163 0.22342 0.14366 1.17428 0.81409 0.74827 0.52930 0.92841 0.80193 0.92949 0.13437 0.25297 0.13405 1.17434 0.81397 0.75594 0.50122 0.94942 0.89349 0.79476 0.20321 -0.12859 0.18901 1.17437 0.81400 0.75549 0.52881 0.92964 0.76069 0.93794 -0.03200 0.21799 0.09416 1.17436 0.81407 0.75641 0.49794 0.92370 0.77148 0.93636 -0.03078 0.21275 0.08718 1.17442 0.81401 0.74600 0.65931 0.78927 0.83365 0.95474 -0.06502 0.27649 0.08835 0.49677 0.18373 0.51374 0.21127 0.50837 0.16811 0.51808 0.24114 0.51135 0.21107 0.51586 0.22912 0.51582 0.23159 0.51134 0.37821</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0939 1.0655 -3.8081</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9555</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.7823 -149.2086 -143.8168</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7396 0.5801 1.0709</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1797 -0.6060 4.7857 -2.7396 0.5801 1.0709</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.3412 49.9356 8.5325 27.7260 13.2270 6.0195 63.3269 14.9197 8.8051 -2.9167</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13182.7057 -2346.5951 -633.4249 -11.3862 -23.8717 -68.4476 3.6040 -114.1087 -16.3082 -2620.5409 -2219.7354 -524.3650 -13.1107 -20.9211 -3.2530</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.442922"
                                 y3="-2.098344"
                                 z3="0.456509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.771136"
                                 y3="3.019089"
                                 z3="-1.610659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="6.942619"
                                 y3="0.409544"
                                 z3="-0.167605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-2.343795"
                                 y3="-2.71153"
                                 z3="1.375233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.213384"
                                 y3="-1.37145"
                                 z3="1.28373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.745643"
                                 y3="0.200108"
                                 z3="-0.343992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.623707"
                                 y3="-0.217575"
                                 z3="0.141325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.168791"
                                 y3="0.196386"
                                 z3="-0.252862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.175463"
                                 y3="-0.499693"
                                 z3="0.414036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.652716"
                                 y3="-1.168833"
                                 z3="0.485849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.978845"
                                 y3="1.023348"
                                 z3="-0.463723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.988469"
                                 y3="-0.845403"
                                 z3="0.096427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.310346"
                                 y3="1.299653"
                                 z3="-0.795507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.894581"
                                 y3="-0.538674"
                                 z3="0.721504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.871334"
                                 y3="0.98912"
                                 z3="-1.200451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.33138"
                                 y3="0.360572"
                                 z3="-0.537778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.30389"
                                 y3="-0.469461"
                                 z3="0.741293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.277718"
                                 y3="1.055347"
                                 z3="-1.181568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.984794"
                                 y3="0.322641"
                                 z3="-0.204786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.367024"
                                 y3="0.766748"
                                 z3="-1.105755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.227553"
                                 y3="1.803199"
                                 z3="-0.621548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.36021"
                                 y3="-1.156978"
                                 z3="1.443004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.322371"
                                 y3="1.561194"
                                 z3="-1.9592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.369712"
                                 y3="0.570162"
                                 z3="-0.804784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.861182"
                                 y3="-1.035471"
                                 z3="1.492975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.809684"
                                 y3="1.667909"
                                 z3="-1.914381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.965878"
                                 y3="-2.29221"
                                 z3="1.594914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 3 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">457.9221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,15,11,16,19,13,8,7,12,10,9,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:27BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s5s6s7;s4s7;s7;s1s10;s2s11;s8;s8;s12s13;s14;s15;s3s17s18;s6;s11;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.766817 0.000000 12.652298 11.121001 0.000000 3.290082 6.617616 9.917607 0.000000 5.762505 6.597781 7.110620 2.888486 0.000000 6.649964 5.472877 6.203022 4.580175 2.324343 0.000000 4.268845 4.261090 8.594804 2.874173 2.451820 2.454345 0.000000 7.981677 6.715206 4.779345 5.609822 2.939871 1.426068 3.835334 0.000000 5.504872 5.423105 7.199452 3.243114 1.291329 1.383027 1.500457 2.534720 0.000000 2.941106 4.815070 9.746216 1.807305 2.981979 3.756525 1.443069 5.065219 2.567038 0.000000 4.753064 2.917318 8.947456 4.179027 3.687075 2.848666 1.425516 4.234527 2.518393 2.482226 0.000000 1.953191 4.230328 11.006056 2.796913 4.397951 4.868149 2.447096 6.254532 3.841796 1.428457 2.800819 0.000000 4.202596 1.957871 10.310667 4.662180 4.886174 4.226572 2.454462 5.615390 3.811579 2.857932 1.399757 2.420054 0.000000 8.486268 7.907492 4.251616 5.708699 2.863290 2.509784 4.566688 1.420026 3.085649 5.587946 5.253091 6.918177 6.646946 0.000000 9.022462 6.957834 4.240051 6.893949 4.336836 2.423763 4.843746 1.421239 3.755810 6.165671 4.905933 7.218328 6.202708 2.455322 0.000000 2.875831 2.921071 11.280180 4.128912 5.193522 5.083253 2.850776 6.508483 4.349442 2.490944 2.445235 1.405055 1.410959 7.389786 7.260393 0.000000 9.886086 9.105366 2.926027 7.044180 4.223749 3.779853 5.963205 2.447518 4.491393 6.996337 6.569118 8.325887 7.966688 1.411146 2.819582 8.768857 0.000000 10.349875 8.296049 2.923505 8.035610 5.337213 3.729413 6.180388 2.459244 4.979450 7.467139 6.297690 8.577643 7.601805 2.841770 1.408068 8.661047 2.454205 0.000000 10.725472 9.268959 1.960105 8.087699 5.277497 4.243206 6.639572 2.819242 5.261885 7.812364 7.003593 9.053977 8.373342 2.443127 2.429455 9.322200 1.409299 1.410999 0.000000 6.663700 4.738389 6.651779 5.059868 3.210161 1.022114 2.546980 2.073428 2.051324 3.924093 2.445639 4.797352 3.728712 3.381057 2.515947 4.750008 4.520919 3.922061 4.725757 0.000000 5.844107 2.987731 8.300605 5.061216 3.973007 2.557428 2.196006 3.775305 2.735441 3.477124 1.094311 3.892716 2.149848 4.927489 4.218854 3.423730 6.133448 5.583987 6.399922 1.962489 0.000000 7.921377 8.022331 5.103580 4.954683 2.163383 2.764392 4.295165 2.178118 2.814327 5.103500 5.216975 6.497389 6.572760 1.090144 3.443086 7.141696 2.177836 3.931870 3.434083 3.764264 5.088916 0.000000 8.917828 6.275170 5.087514 7.151764 4.854361 2.635816 4.811212 2.190406 4.014808 6.179224 4.585433 7.060029 5.757612 3.452976 1.097419 6.909004 3.916968 2.164248 3.420596 2.276598 3.801295 4.354869 0.000000 2.952481 3.033500 12.329853 4.967710 6.269187 6.143845 3.943121 7.567916 5.441537 3.474464 3.437976 2.173440 2.184772 8.476887 8.261170 1.092408 9.851383 9.666968 10.374828 5.747988 4.325672 8.233301 7.841108 0.000000 10.410500 10.029402 3.029517 7.398292 4.664621 4.673196 6.674556 3.437206 5.178702 7.582265 7.406306 8.961182 8.801353 2.170137 3.913183 9.517146 1.093603 3.444580 2.177646 5.495347 7.042865 2.504420 5.010563 10.607966 0.000000 11.176839 8.691858 3.030531 9.009623 6.371153 4.597499 7.012097 3.449688 5.913689 8.336404 6.971657 9.368435 8.205022 3.935037 2.174316 9.336124 3.446271 1.093268 2.182458 4.604693 6.175594 5.025131 2.490005 10.298367 4.349826 0.000000 4.623578 6.808455 8.541093 1.456965 1.528166 3.591700 2.617207 4.408348 2.287432 2.310287 4.031999 3.670799 4.910410 4.329073 5.771082 4.786672 5.641058 6.812509 6.744395 4.292722 4.664070 3.517767 6.188136 5.774554 5.961913 7.832931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2790333 0.0547430 0.0460534</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= 213 213 213 213 213 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8646 NPrTT= 42282 LenC2= 7734 LenP2D= 24762.</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= 217 RedAO= T EigKep= 5.81D-04 NBF= 217</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217</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= 211 211 211 211 211 MxSgAt= 27 MxSgA2= 27.</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">-1067.12318646658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.96939024577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153796220804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.24477966284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275389417067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.33587405089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091094388050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.41696803467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081093983783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.41944371625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002475681571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42022004809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000776331839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040208430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182036209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040506340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002979101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040616361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001100209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040627841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040628357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040628430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040628437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040628441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.42040628438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1067.42040628</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">1.037724631883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.121634770441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.699664659696e+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=285086947.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162909 IEndB=      162909 NGot=  2818572288 MDV=  2538665349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2538665349 LenY=  2538617819</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=  23653 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">-3.69279299e-02 4.19218797e-01 -1.49821133e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">35 35 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007144193 -0.015585430 -0.002741322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010688456 0.021328132 -0.001804853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026714179 -0.000532162 0.000721242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013465095 -0.025612550 0.011377610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015449713 0.000337170 0.036248113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007849186 0.000360083 -0.004466559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017788242 0.014720531 -0.015571977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034521424 0.000332269 0.010539166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016426530 -0.006513077 -0.016178822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008373573 -0.015574719 -0.003755423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003329032 0.014581620 -0.000190880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004146928 0.006559434 0.002450184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005276723 -0.010152391 0.002079286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021810769 -0.001970576 0.024280798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007460581 0.000753279 -0.015230508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014628310 0.006200365 -0.002750475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005750177 -0.000587073 0.006365088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004566135 0.000709040 -0.013734569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008249942 0.000203674 0.000239893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005362134 0.001797093 -0.003277562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002416559 0.003327966 0.001046469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011692542 0.000157277 0.000740365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003360285 0.000572506 -0.005664668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003547356 -0.000773523 -0.001004678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003046751 -0.000312476 0.003539056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859132 0.000151286 -0.003471107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017964241 0.005522255 -0.009783866</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036248113</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011285929</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">-1067.45263707441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45266005625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022981847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45265875268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001303575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45266032460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001571922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45266034228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45266035992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45266036079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45266036084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45266036082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1067.45266036</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">1.036572618288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.067282609027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.673101070321e+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=285086947.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162909 IEndB=      162909 NGot=  2818572288 MDV=  2538665349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2538665349 LenY=  2538617819</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=  23653 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="217">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217</array>
                     <array dataType="xsd:string" dictRef="x:label" size="217">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="217">-88.088001 -18.791120 -14.084613 -10.053623 -9.989863 -9.989394 -9.988470 -9.982732 -9.978894 -9.969128 -9.956865 -9.954411 -9.944915 -9.943089 -9.938978 -9.932995 -7.690777 -5.713468 -5.707368 -5.701691 -0.998827 -0.906076 -0.841767 -0.817159 -0.790595 -0.773997 -0.761680 -0.730687 -0.720020 -0.712648 -0.692085 -0.658419 -0.625296 -0.604806 -0.584533 -0.563314 -0.551988 -0.522294 -0.495564 -0.475437 -0.464371 -0.451174 -0.442806 -0.430001 -0.424616 -0.420110 -0.410628 -0.407943 -0.387165 -0.384998 -0.369647 -0.365020 -0.358172 -0.348729 -0.341220 -0.324269 -0.322658 -0.316584 -0.291018 -0.277126 -0.273174 -0.268209 -0.266024 -0.262059 -0.259269 -0.248774 -0.239406 -0.223187 -0.205583 -0.118687 -0.080558 -0.074953 -0.069894 -0.062523 -0.057928 -0.051154 -0.025172 0.005065 0.017171 0.031024 0.036442 0.040935 0.044808 0.046689 0.051267 0.054499 0.056222 0.058927 0.065778 0.075174 0.078451 0.087091 0.119441 0.125404 0.133323 0.138631 0.145156 0.151805 0.158910 0.162622 0.178081 0.194448 0.197896 0.217496 0.224391 0.235972 0.248693 0.255339 0.264179 0.267788 0.278539 0.282453 0.290659 0.305488 0.312273 0.315749 0.324923 0.330351 0.333711 0.335797 0.338532 0.344378 0.350686 0.354377 0.356588 0.368198 0.370183 0.378953 0.382907 0.386303 0.388336 0.389780 0.395375 0.402139 0.403225 0.411042 0.423414 0.426142 0.435154 0.443557 0.444898 0.452037 0.462961 0.466573 0.468644 0.473697 0.476489 0.490496 0.506319 0.513790 0.522363 0.555343 0.566463 0.569396 0.582959 0.586632 0.596730 0.608238 0.623080 0.635899 0.672941 0.687547 0.707360 0.726554 0.731366 0.742542 0.793329 0.804999 0.837646 0.852495 0.863241 0.888416 0.913490 0.917883 0.934124 0.951443 0.956797 0.965371 0.982319 1.002273 1.007601 1.045004 1.069095 1.117419 1.138666 1.163050 1.171049 1.231418 1.269083 1.331429 1.342556 1.399976 1.435511 1.690406 5.101189 5.155755 5.169130 7.180227 7.488498 7.581399 8.211567 22.231175 22.283522 22.473209 22.496657 22.507846 22.539337 22.583597 22.594552 22.640096 22.655913 22.663765 22.741852 22.752154 31.467702 41.519011 191.733422</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="217">121.095696 29.116947 22.044201 15.956820 15.956617 15.956603 15.957026 15.955612 15.957367 15.954303 15.953458 15.953903 15.954592 15.955055 15.954731 15.954357 18.390285 17.451943 17.458757 17.469519 2.426645 2.109683 1.404125 1.409370 0.931408 1.105035 0.961694 1.457860 1.341754 1.609975 1.549977 1.885770 1.753368 1.429123 1.539531 1.552553 1.591289 1.377126 1.391654 1.354135 1.350962 1.380128 1.592918 1.453994 1.435532 1.270519 1.294002 1.211565 1.320398 1.251308 1.449961 1.254038 1.275414 1.325527 1.394398 1.100875 1.558125 1.366072 1.182872 0.768451 1.156420 0.996306 0.772905 1.098036 1.147673 1.038810 2.204136 1.361758 1.643339 1.743742 1.480206 1.534259 1.390646 1.570029 1.434308 1.487781 1.858132 1.280363 1.551613 0.483932 0.311725 0.490372 0.361938 0.617628 0.364039 0.535989 0.784870 0.420675 1.345690 1.585571 1.712757 1.492081 1.734372 1.562607 1.242699 1.600083 1.547332 1.486944 1.296051 1.435533 1.299180 1.206631 1.145473 1.564747 1.465984 1.270316 1.655929 1.503506 1.477509 1.313820 1.384284 1.392386 1.377132 1.337313 1.515251 1.761039 1.427440 1.574556 1.416726 1.441861 1.686646 1.794256 1.484151 1.850667 1.607222 1.780058 1.555125 1.602039 2.107799 1.924238 2.216508 1.906854 1.607093 2.195812 2.352488 1.933343 1.933140 1.175145 1.747715 1.940167 1.439837 1.655596 1.353313 1.420092 1.485483 1.615774 1.745371 2.188983 1.683424 2.204163 2.199110 2.872277 2.783037 2.562939 3.201484 2.410120 2.499567 2.635199 1.895851 1.860223 2.664373 2.478309 2.150565 2.182557 2.259253 2.297681 2.278372 2.271159 2.494116 2.786919 2.665981 2.736024 2.927336 2.714410 2.801401 2.970690 2.888699 2.847937 2.810751 2.856733 2.970389 2.984544 2.834143 2.688029 2.992426 3.307868 2.666602 2.635088 2.749579 2.828375 2.980752 3.698752 3.252181 5.136743 13.845810 13.887357 13.806131 11.649963 7.820220 15.719898 4.939495 57.401880 57.405913 57.402028 57.401214 57.398023 57.407448 57.403533 57.390621 57.390475 57.394224 57.395886 57.381800 57.380205 80.071502 105.843806 495.286141</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.036572618288D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5248.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T03:56:07.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Br Br S O N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.069913 0.057036 0.034209 0.099975 -0.190871 -0.456979 0.404077 0.536399 0.080050 -0.439072 -0.320701 -0.190932 -0.224950 -0.322891 -0.447154 -0.146770 -0.181077 -0.143463 -0.271228 0.319499 0.274988 0.323522 0.240786 0.277581 0.255014 0.252590 0.110449</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="64">-9.98939 -9.98847 -9.98273 -9.97889 -9.96913 -9.95687 -9.95441 -9.94491 -9.94309 -9.93898 -9.93299 -7.69078 -5.71347 -5.70737 -5.70169 -0.99883 -0.90608 -0.84177 -0.81716 -0.79060 -0.77400 -0.76168 -0.73069 -0.72002 -0.71265 -0.69209 -0.65842 -0.62530 -0.60481 -0.58453 -0.56331 -0.55199 -0.52229 -0.49556 -0.47544 -0.46437 -0.45117 -0.44281 -0.43000 -0.42462 -0.42011 -0.41063 -0.40794 -0.38716 -0.38500 -0.36965 -0.36502 -0.35817 -0.34873 -0.34122 -0.32427 -0.32266 -0.31658 -0.29102 -0.27713 -0.27317 -0.26821 -0.26602 -0.26206 -0.25927 -0.24877 -0.23941 -0.22319 -0.20558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.11869 -0.08056 -0.07495 -0.06989 -0.06252 -0.05793 -0.05115 -0.02517 0.00506 0.01717 0.03102 0.03644 0.04093 0.04481 0.04669 0.05127 0.05450 0.05622 0.05893 0.06578 0.07517 0.07845 0.08709 0.11944 0.12540 0.13332 0.13863 0.14516 0.15181 0.15891 0.16262 0.17808 0.19445 0.19790 0.21750 0.22439 0.23597 0.24869 0.25534 0.26418 0.26779 0.27854 0.28245 0.29066 0.30549 0.31227 0.31575 0.32492 0.33035 0.33371 0.33580 0.33853 0.34438 0.35069 0.35438 0.35659 0.36820 0.37018 0.37895 0.38291 0.38630 0.38834 0.38978 0.39538 0.40214 0.40323 0.41104 0.42341 0.42614 0.43515 0.44356 0.44490 0.45204 0.46296 0.46657 0.46864 0.47370 0.47649 0.49050 0.50632 0.51379 0.52236 0.55534 0.56646 0.56940 0.58296 0.58663 0.59673 0.60824 0.62308 0.63590 0.67294 0.68755 0.70736 0.72655 0.73137 0.74254 0.79333 0.80500 0.83765 0.85250 0.86324 0.88842 0.91349 0.91788 0.93412 0.95144 0.95680 0.96537 0.98232 1.00227 1.00760 1.04500 1.06909 1.11742 1.13867 1.16305 1.17105 1.23142 1.26908 1.33143 1.34256 1.39998 1.43551 1.69041 5.10119 5.15576 5.16913 7.18023 7.48850 7.58140 8.21157 22.23118 22.28352 22.47321 22.49666 22.50785 22.53934 22.58360 22.59455 22.64010 22.65591 22.66376 22.74185 22.75215 31.46770 41.51901 191.73342</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="217">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="217">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="217">-88.08800 -18.79112 -14.08461 -10.05362 -9.98986 -9.98939 -9.98847 -9.98273 -9.97889 -9.96913 -9.95687 -9.95441 -9.94491 -9.94309 -9.93898 -9.93299 -7.69078 -5.71347 -5.70737 -5.70169 -0.99883 -0.90608 -0.84177 -0.81716 -0.79060 -0.77400 -0.76168 -0.73069 -0.72002 -0.71265 -0.69209 -0.65842 -0.62530 -0.60481 -0.58453 -0.56331 -0.55199 -0.52229 -0.49556 -0.47544 -0.46437 -0.45117 -0.44281 -0.43000 -0.42462 -0.42011 -0.41063 -0.40794 -0.38716 -0.38500 -0.36965 -0.36502 -0.35817 -0.34873 -0.34122 -0.32427 -0.32266 -0.31658 -0.29102 -0.27713 -0.27317 -0.26821 -0.26602 -0.26206 -0.25927 -0.24877 -0.23941 -0.22319 -0.20558 -0.11869 -0.08056 -0.07495 -0.06989 -0.06252 -0.05793 -0.05115 -0.02517 0.00506 0.01717 0.03102 0.03644 0.04093 0.04481 0.04669 0.05127 0.05450 0.05622 0.05893 0.06578 0.07517 0.07845 0.08709 0.11944 0.12540 0.13332 0.13863 0.14516 0.15181 0.15891 0.16262 0.17808 0.19445 0.19790 0.21750 0.22439 0.23597 0.24869 0.25534 0.26418 0.26779 0.27854 0.28245 0.29066 0.30549 0.31227 0.31575 0.32492 0.33035 0.33371 0.33580 0.33853 0.34438 0.35069 0.35438 0.35659 0.36820 0.37018 0.37895 0.38291 0.38630 0.38834 0.38978 0.39538 0.40214 0.40323 0.41104 0.42341 0.42614 0.43515 0.44356 0.44490 0.45204 0.46296 0.46657 0.46864 0.47370 0.47649 0.49050 0.50632 0.51379 0.52236 0.55534 0.56646 0.56940 0.58296 0.58663 0.59673 0.60824 0.62308 0.63590 0.67294 0.68755 0.70736 0.72655 0.73137 0.74254 0.79333 0.80500 0.83765 0.85250 0.86324 0.88842 0.91349 0.91788 0.93412 0.95144 0.95680 0.96537 0.98232 1.00227 1.00760 1.04500 1.06909 1.11742 1.13867 1.16305 1.17105 1.23142 1.26908 1.33143 1.34256 1.39998 1.43551 1.69041 5.10119 5.15576 5.16913 7.18023 7.48850 7.58140 8.21157 22.23118 22.28352 22.47321 22.49666 22.50785 22.53934 22.58360 22.59455 22.64010 22.65591 22.66376 22.74185 22.75215 31.46770 41.51901 191.73342</array>
                        <matrix cols="217"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="217">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="217">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="217">1.21575 0.78919 1.11021 1.19415 1.34854 0.32125 0.38001 0.52906 0.01093 0.01613 0.02097 1.21507 0.78956 1.35125 1.02064 1.28556 0.51649 0.25200 0.48610 0.02496 0.01087 0.01698 1.21454 0.78553 0.92630 1.36333 1.36834 0.17054 0.54733 0.54415 0.00710 0.02322 0.02510 0.74104 1.22735 0.97782 1.00755 1.07519 0.90803 1.79929 1.79487 1.80229 0.20942 0.21179 0.21087 0.72596 0.65097 0.74151 0.55030 0.54276 0.77077 1.13248 0.85923 0.96092 0.89755 1.27484 1.04596 1.06778 0.44284 0.31090 0.32851 1.15912 0.83112 0.82286 0.75604 0.97375 1.09658 1.05567 0.15105 0.34732 0.27046 1.17429 0.81393 0.74355 0.46045 0.87950 0.89224 0.84396 -0.05405 -0.31894 0.15002 1.17438 0.81413 0.76515 0.30443 0.80012 0.87172 0.90251 -0.11011 0.03971 -0.05385 1.17449 0.81394 0.78528 0.26136 0.90765 0.79116 0.79293 0.07587 0.10218 0.07829 1.17442 0.81387 0.73098 0.76266 0.90199 0.85751 0.80350 0.12162 0.05514 0.18750 1.17434 0.81397 0.74930 0.54916 0.92147 0.90413 0.80257 0.10248 0.07111 0.20482 1.17450 0.81393 0.74337 0.69121 0.83660 0.84831 0.84434 -0.03826 0.04613 0.20870 1.17448 0.81400 0.74187 0.68562 0.93200 0.78450 0.82365 0.03528 0.02419 0.22029 1.17436 0.81407 0.75505 0.54798 0.91814 0.83560 0.86866 0.01806 0.20094 0.18150 1.17434 0.81410 0.74893 0.55644 0.92001 0.83888 0.86739 0.13951 0.20415 0.17740 1.17439 0.81400 0.75931 0.51125 0.95256 0.86868 0.79441 0.17973 -0.04427 0.15350 1.17440 0.81405 0.75604 0.53711 0.91994 0.82551 0.86688 -0.03206 0.15931 0.13892 1.17439 0.81410 0.75683 0.51456 0.91296 0.83295 0.86848 -0.03695 0.17480 0.13650 1.17452 0.81403 0.74776 0.66912 0.75925 0.86893 0.89767 -0.01764 0.18842 0.13878 0.49446 0.17546 0.51415 0.24654 0.50462 0.17634 0.51398 0.25508 0.50791 0.21106 0.51132 0.23466 0.51169 0.23375 0.43376 0.40912</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Br Br S O N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.063817 0.030510 0.024513 0.052236 -0.321015 -0.463956 0.415041 0.491815 0.216847 -0.409187 -0.293345 -0.168819 -0.235884 -0.314367 -0.441153 -0.163568 -0.160100 -0.148631 -0.240838 0.330075 0.239310 0.319039 0.230933 0.281029 0.254019 0.254559 0.157119</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">4.14179814e-01 1.05153050e+00 -8.70206065e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0527 2.6727 -2.2118</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.0824 -150.5259 -145.2335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6804 2.0885 -3.8931</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1351 0.4214 5.7138 -3.6804 2.0885 -3.8931</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.3620 52.0932 21.5506 58.8383 18.7796 0.0599 61.1806 20.0603 1.5102 -23.3841</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13972.0847 -2373.1368 -889.7555 -477.3712 117.3939 -492.6301 526.5396 26.3495 553.6127 -2750.0300 -2470.9544 -521.2823 108.6458 13.2814 -153.0981</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">-1067.4526604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.465E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.016E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.5613064,0.3132718,4.2480346,-2.7362692,1.5527528,-2.8944033</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8Br3N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4141798 1.0515305 -0.8702061</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.44292224"
                        y3="-2.09834432"
                        z3="0.45650901">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008792 -0.000007814 -0.000003666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000867 0.000006611 0.000008302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005562 0.000003492 0.000002747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012835 0.000029003 -0.000017039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019908 -0.000005039 -0.000078531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000051509 0.000037557 0.000003427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048914 -0.000014133 0.000000095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010391 -0.000002272 -0.000053763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000061798 -0.000045760 0.000094755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000060535 -0.000086789 -0.000007912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000082568 0.000064224 -0.000031208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000050799 0.000044620 -0.000027998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051491 -0.000019832 0.000006993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001190 0.000018284 0.000036377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015804 -0.000008265 0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003104 -0.000022017 0.000019933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004548 -0.000007046 0.000005522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019799 0.000005023 0.000012819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018812 0.000009965 -0.000016645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007603 0.000008552 0.000006258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017622 -0.000018634 0.000029035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004593 -0.000013827 -0.000020895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002323 -0.000007752 0.000005045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001933 -0.000004557 0.000003656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000771 0.000003625 -0.000004688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000960 0.000000280 0.000007340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000031948 0.000032502 0.000019482</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.77113556"
                        y3="3.01908861"
                        z3="-1.61065923"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="6.94261857"
                        y3="0.40954407"
                        z3="-0.16760503"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-2.3437954"
                        y3="-2.71153003"
                        z3="1.37523283"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.21338398"
                        y3="-1.37145012"
                        z3="1.28372969"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.74564277"
                        y3="0.20010841"
                        z3="-0.34399173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.62370728"
                        y3="-0.21757454"
                        z3="0.14132518"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1687907"
                        y3="0.19638577"
                        z3="-0.25286196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1754634"
                        y3="-0.49969272"
                        z3="0.41403592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65271604"
                        y3="-1.16883302"
                        z3="0.48584862"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9788454"
                        y3="1.02334842"
                        z3="-0.46372312"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.98846852"
                        y3="-0.84540323"
                        z3="0.09642706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31034644"
                        y3="1.29965328"
                        z3="-0.79550665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89458081"
                        y3="-0.53867449"
                        z3="0.72150366"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.87133442"
                        y3="0.9891204"
                        z3="-1.20045069"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.33137974"
                        y3="0.36057234"
                        z3="-0.53777756"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.30388973"
                        y3="-0.46946145"
                        z3="0.74129264"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.27771759"
                        y3="1.0553474"
                        z3="-1.18156796"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.98479403"
                        y3="0.32264113"
                        z3="-0.20478646"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.36702365"
                        y3="0.76674843"
                        z3="-1.10575464"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.22755323"
                        y3="1.80319926"
                        z3="-0.62154794"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.36020973"
                        y3="-1.15697824"
                        z3="1.44300384"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.32237138"
                        y3="1.56119439"
                        z3="-1.95919987"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.36971208"
                        y3="0.57016222"
                        z3="-0.80478355"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.86118152"
                        y3="-1.03547093"
                        z3="1.49297477"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.80968437"
                        y3="1.66790879"
                        z3="-1.91438073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.96587789"
                        y3="-2.29220982"
                        z3="1.59491388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">457.9221999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,17,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,15,11,16,19,13,8,7,12,10,9,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:27BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s5s6s7;s4s7;s7;s1s10;s2s11;s8;s8;s12s13;s14;s15;s3s17s18;s6;s11;s14;s15;s16;s17;s18;s4;/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">000027451</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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8Br3NOS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.44292"
                        y3="-2.09834"
                        z3="0.45651"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-3.77114"
                        y3="3.01909"
                        z3="-1.61066"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="6.94262"
                        y3="0.40954"
                        z3="-0.16761"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-2.3438"
                        y3="-2.71153"
                        z3="1.37523"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.21338"
                        y3="-1.37145"
                        z3="1.28373"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.74564"
                        y3="0.20011"
                        z3="-0.34399"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.62371"
                        y3="-0.21758"
                        z3="0.14133"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.16879"
                        y3="0.19639"
                        z3="-0.25286"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17546"
                        y3="-0.49969"
                        z3="0.41404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65272"
                        y3="-1.16883"
                        z3="0.48585"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97885"
                        y3="1.02335"
                        z3="-0.46372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.98847"
                        y3="-0.8454"
                        z3="0.09643"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31035"
                        y3="1.29965"
                        z3="-0.79551"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89458"
                        y3="-0.53867"
                        z3="0.7215"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.87133"
                        y3="0.98912"
                        z3="-1.20045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.33138"
                        y3="0.36057"
                        z3="-0.53778"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.30389"
                        y3="-0.46946"
                        z3="0.74129"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.27772"
                        y3="1.05535"
                        z3="-1.18157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.98479"
                        y3="0.32264"
                        z3="-0.20479"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.36702"
                        y3="0.76675"
                        z3="-1.10576"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.22755"
                        y3="1.8032"
                        z3="-0.62155"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.36021"
                        y3="-1.15698"
                        z3="1.4430"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.32237"
                        y3="1.56119"
                        z3="-1.9592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.36971"
                        y3="0.57016"
                        z3="-0.80478"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.86118"
                        y3="-1.03547"
                        z3="1.49298"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.80968"
                        y3="1.66791"
                        z3="-1.91438"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.96588"
                        y3="-2.29221"
                        z3="1.59491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 Br 3 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">457.9221999999998</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/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,17,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,15,11,16,19,13,8,7,12,10,9,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:27BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s5s6s7;s4s7;s7;s1s10;s2s11;s8;s8;s12s13;s14;s15;s3s17s18;s6;s11;s14;s15;s16;s17;s18;s4;/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-17668.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=000027451-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">000027451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 79 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000152 0.000046 0.028402 0.008899</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.715592e-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">1290.1562411629</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">217</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">485</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">217</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.442922"
                                 y3="-2.098344"
                                 z3="0.456509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-3.771136"
                                 y3="3.019089"
                                 z3="-1.610659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="6.942619"
                                 y3="0.409544"
                                 z3="-0.167605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-2.343795"
                                 y3="-2.71153"
                                 z3="1.375233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.213384"
                                 y3="-1.37145"
                                 z3="1.28373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.745643"
                                 y3="0.200108"
                                 z3="-0.343992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.623707"
                                 y3="-0.217575"
                                 z3="0.141325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.168791"
                                 y3="0.196386"
                                 z3="-0.252862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.175463"
                                 y3="-0.499693"
                                 z3="0.414036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.652716"
                                 y3="-1.168833"
                                 z3="0.485849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.978845"
                                 y3="1.023348"
                                 z3="-0.463723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.988469"
                                 y3="-0.845403"
                                 z3="0.096427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.310346"
                                 y3="1.299653"
                                 z3="-0.795507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.894581"
                                 y3="-0.538674"
                                 z3="0.721504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.871334"
                                 y3="0.98912"
                                 z3="-1.200451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.33138"
                                 y3="0.360572"
                                 z3="-0.537778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.30389"
                                 y3="-0.469461"
                                 z3="0.741293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.277718"
                                 y3="1.055347"
                                 z3="-1.181568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.984794"
                                 y3="0.322641"
                                 z3="-0.204786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.367024"
                                 y3="0.766748"
                                 z3="-1.105755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.227553"
                                 y3="1.803199"
                                 z3="-0.621548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.36021"
                                 y3="-1.156978"
                                 z3="1.443004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.322371"
                                 y3="1.561194"
                                 z3="-1.9592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.369712"
                                 y3="0.570162"
                                 z3="-0.804784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.861182"
                                 y3="-1.035471"
                                 z3="1.492975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.809684"
                                 y3="1.667909"
                                 z3="-1.914381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.965878"
                                 y3="-2.29221"
                                 z3="1.594914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 3 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">457.9221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,15,11,16,19,13,8,7,12,10,9,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:27BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s5s6s7;s4s7;s7;s1s10;s2s11;s8;s8;s12s13;s14;s15;s3s17s18;s6;s11;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.766816 0.000000 12.652298 11.121002 0.000000 3.290082 6.617616 9.917607 0.000000 5.762505 6.597781 7.110620 2.888486 0.000000 6.649964 5.472878 6.203022 4.580174 2.324344 0.000000 4.268845 4.261091 8.594804 2.874172 2.451820 2.454345 0.000000 7.981677 6.715206 4.779345 5.609822 2.939871 1.426068 3.835334 0.000000 5.504872 5.423106 7.199452 3.243114 1.291329 1.383027 1.500457 2.534720 0.000000 2.941105 4.815070 9.746216 1.807305 2.981979 3.756525 1.443069 5.065219 2.567039 0.000000 4.753064 2.917319 8.947456 4.179026 3.687074 2.848665 1.425516 4.234526 2.518393 2.482226 0.000000 1.953191 4.230328 11.006057 2.796914 4.397952 4.868149 2.447097 6.254533 3.841797 1.428458 2.800819 0.000000 4.202595 1.957871 10.310667 4.662180 4.886173 4.226572 2.454462 5.615390 3.811579 2.857932 1.399757 2.420054 0.000000 8.486268 7.907493 4.251617 5.708699 2.863290 2.509784 4.566688 1.420026 3.085648 5.587946 5.253090 6.918178 6.646946 0.000000 9.022461 6.957834 4.240052 6.893949 4.336836 2.423762 4.843745 1.421238 3.755809 6.165671 4.905933 7.218328 6.202707 2.455322 0.000000 2.875830 2.921072 11.280181 4.128912 5.193522 5.083253 2.850777 6.508483 4.349443 2.490945 2.445236 1.405055 1.410960 7.389787 7.260392 0.000000 9.886086 9.105367 2.926027 7.044180 4.223750 3.779853 5.963205 2.447518 4.491393 6.996338 6.569117 8.325887 7.966687 1.411146 2.819582 8.768858 0.000000 10.349875 8.296050 2.923505 8.035610 5.337214 3.729413 6.180388 2.459244 4.979450 7.467139 6.297691 8.577644 7.601805 2.841770 1.408069 8.661048 2.454204 0.000000 10.725472 9.268960 1.960105 8.087699 5.277497 4.243206 6.639572 2.819242 5.261884 7.812364 7.003592 9.053977 8.373342 2.443126 2.429456 9.322200 1.409298 1.410999 0.000000 6.663700 4.738390 6.651779 5.059867 3.210161 1.022114 2.546981 2.073428 2.051324 3.924093 2.445639 4.797353 3.728712 3.381057 2.515946 4.750008 4.520919 3.922061 4.725757 0.000000 5.844106 2.987732 8.300605 5.061216 3.973006 2.557429 2.196006 3.775305 2.735441 3.477124 1.094311 3.892716 2.149848 4.927489 4.218854 3.423731 6.133448 5.583987 6.399922 1.962489 0.000000 7.921377 8.022331 5.103580 4.954683 2.163384 2.764392 4.295165 2.178118 2.814327 5.103500 5.216975 6.497390 6.572760 1.090144 3.443086 7.141697 2.177836 3.931869 3.434083 3.764264 5.088916 0.000000 8.917827 6.275171 5.087514 7.151763 4.854361 2.635815 4.811211 2.190406 4.014807 6.179223 4.585432 7.060029 5.757611 3.452976 1.097419 6.909004 3.916968 2.164249 3.420596 2.276597 3.801294 4.354869 0.000000 2.952481 3.033500 12.329854 4.967711 6.269187 6.143845 3.943121 7.567916 5.441538 3.474465 3.437976 2.173439 2.184773 8.476887 8.261169 1.092407 9.851383 9.666968 10.374828 5.747988 4.325672 8.233302 7.841107 0.000000 10.410500 10.029403 3.029517 7.398292 4.664621 4.673196 6.674556 3.437206 5.178703 7.582266 7.406306 8.961183 8.801354 2.170137 3.913184 9.517147 1.093603 3.444580 2.177646 5.495348 7.042865 2.504420 5.010563 10.607966 0.000000 11.176838 8.691859 3.030531 9.009623 6.371153 4.597498 7.012096 3.449687 5.913689 8.336403 6.971656 9.368435 8.205022 3.935037 2.174316 9.336124 3.446271 1.093268 2.182458 4.604693 6.175593 5.025131 2.490005 10.298367 4.349826 0.000000 4.623578 6.808456 8.541093 1.456964 1.528167 3.591700 2.617207 4.408348 2.287432 2.310286 4.031999 3.670800 4.910410 4.329073 5.771082 4.786672 5.641058 6.812510 6.744395 4.292722 4.664070 3.517768 6.188136 5.774554 5.961914 7.832931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8Br3NOS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.200522"
                                 y3="-1.854364"
                                 z3="0.293343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="3.195767"
                                 y3="3.533865"
                                 z3="-0.158454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-7.32306"
                                 y3="-0.069319"
                                 z3="0.060632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.149082"
                                 y3="-3.00045"
                                 z3="-0.153691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.490266"
                                 y3="-1.919521"
                                 z3="-0.610626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.125837"
                                 y3="0.188623"
                                 z3="0.133922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.266271"
                                 y3="-0.265299"
                                 z3="-0.175251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.545601"
                                 y3="0.060242"
                                 z3="0.095759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.160151"
                                 y3="-0.72525"
                                 z3="-0.246935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.355596"
                                 y3="-1.206633"
                                 z3="-0.076714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.538928"
                                 y3="1.133347"
                                 z3="-0.214532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.666939"
                                 y3="-0.663195"
                                 z3="0.083113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.849171"
                                 y3="1.608344"
                                 z3="-0.084296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.220751"
                                 y3="-1.080415"
                                 z3="-0.4137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.29947"
                                 y3="1.156138"
                                 z3="0.596369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.929646"
                                 y3="0.717079"
                                 z3="0.086074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.631549"
                                 y3="-1.110624"
                                 z3="-0.422158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.707155"
                                 y3="1.123866"
                                 z3="0.589996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.363782"
                                 y3="-0.014712"
                                 z3="0.076772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.78588"
                                 y3="1.062207"
                                 z3="0.541349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.738129"
                                 y3="1.85342"
                                 z3="-0.408777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.646338"
                                 y3="-1.92792"
                                 z3="-0.788131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.789884"
                                 y3="2.043141"
                                 z3="0.993708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.951776"
                                 y3="1.086064"
                                 z3="0.197677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.149849"
                                 y3="-1.9895"
                                 z3="-0.815744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.278805"
                                 y3="1.971598"
                                 z3="0.977039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.746962"
                                 y3="-2.809735"
                                 z3="-0.500727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 3 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">457.9221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,17,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,14,15,11,16,19,13,8,7,12,10,9,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:27BrBrBrSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s5s6s7;s4s7;s7;s1s10;s2s11;s8;s8;s12s13;s14;s15;s3s17s18;s6;s11;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2790333 0.0547430 0.0460534</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= 8646 NPrTT= 42282 LenC2= 7734 LenP2D= 24762.</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= 217 RedAO= T EigKep= 5.81D-04 NBF= 217</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217</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= 210 210 211 211 211 MxSgAt= 27 MxSgA2= 27.</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">-1067.19931016913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.12866978846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070640380663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.33491400120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206244212734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37961085307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044696851869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.44727577785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067664924781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45163971950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004363941651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45246384946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000824129959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45262999209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166142629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45263866317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008671084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45264023702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001573851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45264033560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45264035100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45264035368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45264035391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45264035395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.45264035395</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">-1067.45264035</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">1.036572603889e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.067282272147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.673100786741e+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=285087295.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163257 IEndB=      163257 NGot=  2818572288 MDV=  2538665001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2538665001 LenY=  2538617471</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=  23653 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 2818571797 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=284932498.</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= 23653 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.22D-14 1.19D-09 XBig12= 9.75D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.22D-14 1.19D-09 XBig12= 1.93D+02 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.22D-14 1.19D-09 XBig12= 2.54D+00 3.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.22D-14 1.19D-09 XBig12= 3.40D-03 5.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.22D-14 1.19D-09 XBig12= 1.06D-06 7.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.22D-14 1.19D-09 XBig12= 1.10D-10 1.04D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.19D-09 XBig12= 1.56D-14 1.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 429 with 84 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 251.75 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">414.166 -16.716 258.320 5.614 14.618 82.752</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">660.123 -46.036 567.790 16.613 50.055 133.673</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">PT1551.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T03:59:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.08800 -18.79112 -14.08461 -10.05362 -9.98986 -9.98939 -9.98847 -9.98273 -9.97890 -9.96913 -9.95687 -9.95441 -9.94492 -9.94309 -9.93898 -9.93300 -7.69077 -5.71347 -5.70737 -5.70169 -0.99883 -0.90608 -0.84177 -0.81716 -0.79060 -0.77400 -0.76168 -0.73069 -0.72002 -0.71265 -0.69209 -0.65842 -0.62530 -0.60481 -0.58454 -0.56332 -0.55199 -0.52230 -0.49556 -0.47544 -0.46437 -0.45118 -0.44281 -0.43000 -0.42462 -0.42011 -0.41063 -0.40795 -0.38717 -0.38500 -0.36965 -0.36502 -0.35817 -0.34873 -0.34122 -0.32427 -0.32266 -0.31658 -0.29102 -0.27715 -0.27318 -0.26820 -0.26602 -0.26206 -0.25927 -0.24878 -0.23940 -0.22319 -0.20559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.11869 -0.08056 -0.07496 -0.06990 -0.06253 -0.05794 -0.05116 -0.02518 0.00506 0.01717 0.03101 0.03643 0.04089 0.04477 0.04668 0.05121 0.05447 0.05623 0.05895 0.06578 0.07517 0.07845 0.08709 0.11943 0.12540 0.13333 0.13864 0.14515 0.15179 0.15892 0.16263 0.17807 0.19444 0.19788 0.21751 0.22439 0.23595 0.24870 0.25533 0.26419 0.26774 0.27853 0.28246 0.29061 0.30546 0.31228 0.31578 0.32494 0.33037 0.33372 0.33578 0.33854 0.34439 0.35068 0.35440 0.35662 0.36822 0.37021 0.37898 0.38292 0.38631 0.38834 0.38979 0.39538 0.40215 0.40324 0.41105 0.42341 0.42613 0.43517 0.44355 0.44492 0.45207 0.46298 0.46660 0.46865 0.47373 0.47649 0.49049 0.50636 0.51380 0.52235 0.55535 0.56649 0.56940 0.58298 0.58666 0.59675 0.60825 0.62310 0.63594 0.67296 0.68757 0.70736 0.72657 0.73136 0.74255 0.79330 0.80502 0.83764 0.85250 0.86323 0.88841 0.91348 0.91788 0.93414 0.95144 0.95678 0.96541 0.98231 1.00227 1.00760 1.04499 1.06908 1.11736 1.13860 1.16314 1.17104 1.23141 1.26906 1.33142 1.34258 1.39998 1.43554 1.69044 5.10119 5.15577 5.16914 7.18020 7.48847 7.58138 8.21153 22.23117 22.28352 22.47321 22.49665 22.50785 22.53933 22.58360 22.59455 22.64009 22.65592 22.66376 22.74185 22.75215 31.46770 41.51901 191.73343</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Br Br S O N C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.063801 0.030453 0.024468 0.052224 -0.321030 -0.464032 0.414939 0.491755 0.216931 -0.409080 -0.293317 -0.168752 -0.235847 -0.314282 -0.441120 -0.163604 -0.160102 -0.148656 -0.240772 0.330092 0.239316 0.318981 0.230916 0.281032 0.254019 0.254569 0.157099</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br Br Br S O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.063801 0.030453 0.024468 0.209323 -0.321030 -0.133940 0.414939 0.491755 0.216931 -0.409080 -0.054001 -0.168752 -0.235847 0.004699 -0.210204 0.117428 0.093917 0.105913 -0.240772</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">-4.82852983e-01 1.30685862e+00 3.05252298e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.14166050e+02 -1.67156705e+01 2.58319938e+02 5.61355887e+00 1.46180260e+01 8.27519907e+01</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">-3.2723 -1.9722 -0.0015 -0.0015 -0.0009 1.4159 18.9759 25.6033 38.1414</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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="75">18.9700 25.5888 38.1412 56.1451 80.6766 97.1191 103.2722 132.4789 145.7515 150.8138 183.3662 204.6970 239.1716 272.6931 283.1505 297.7194 325.1996 353.3162 393.5213 402.3141 408.7035 459.3996 493.6101 514.2277 535.3788 553.5465 616.9780 630.6162 653.4859 666.6932 702.0965 708.4992 714.8789 741.9345 751.6563 817.6465 826.2114 848.5569 870.7716 886.0106 891.7027 917.4663 946.3991 986.1705 990.6716 1035.8454 1063.9700 1105.1323 1121.6041 1130.8928 1177.4705 1190.1925 1240.1050 1259.4864 1299.3417 1346.2396 1360.3378 1371.7006 1388.0281 1400.3213 1473.3329 1509.2920 1513.6412 1531.9412 1570.5178 1593.4582 1600.4288 1782.1180 3119.8061 3149.8135 3168.0188 3174.3487 3184.1028 3207.8844 3534.6316</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">13.3921 5.3478 10.2600 11.7197 12.1411 21.1314 8.7159 11.0284 8.6501 13.5450 7.2765 7.2698 12.4641 7.7498 12.7833 7.9366 6.0234 6.5978 7.5535 8.9507 2.9747 5.6740 6.0739 2.8418 4.3639 7.5924 6.8364 6.6318 1.4354 1.6403 1.7146 3.4697 8.9216 8.1783 5.0526 1.4010 4.1826 1.4078 1.8441 3.5033 1.5149 1.4957 1.3634 1.3299 4.8091 5.2022 2.5692 5.1843 1.4521 1.7108 2.5961 1.1122 2.5339 1.8224 1.3851 3.9104 4.1912 5.3623 2.9836 3.7741 2.4970 3.5226 2.7472 5.0597 6.4286 4.2546 6.1025 1.1711 1.0906 1.0914 1.0917 1.0951 1.0935 1.0947 1.0758</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0028 0.0021 0.0088 0.0218 0.0466 0.1174 0.0548 0.1140 0.1083 0.1815 0.1441 0.1795 0.4201 0.3395 0.6038 0.4145 0.3753 0.4853 0.6892 0.8536 0.2928 0.7055 0.8719 0.4428 0.7370 1.3707 1.5333 1.5539 0.3612 0.4296 0.4980 1.0262 2.6863 2.6524 1.6819 0.5518 1.6822 0.5972 0.8239 1.6203 0.7097 0.7418 0.7195 0.7620 2.7808 3.2887 1.7136 3.7305 1.0763 1.2891 2.1207 0.9282 2.2959 1.7033 1.3778 4.1756 4.5696 5.9445 3.3868 4.3603 3.1935 4.7278 3.7084 6.9961 9.3422 6.3648 9.2094 2.1913 6.2542 6.3795 6.4554 6.5014 6.5317 6.6369 7.9190</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.1039 1.0870 0.2049 0.8168 2.6521 0.2295 2.6707 3.2230 1.7095 0.5116 15.7502 10.3073 5.3711 26.3310 3.0793 12.4646 0.5425 5.2312 81.3176 0.9772 0.6086 15.7646 22.6151 26.7600 10.8208 15.5951 1.5323 3.1992 42.7905 23.3734 40.4334 0.2287 68.8023 29.9606 19.5229 40.6611 34.7556 61.7629 25.0270 44.5505 5.7876 419.4691 1.4907 3.1655 50.7732 57.7378 32.2210 59.9585 31.4991 50.1895 13.8131 0.2611 57.8724 121.0645 28.3965 34.4467 32.9808 117.2756 33.0328 49.2379 152.3031 99.6927 678.1327 78.2712 2.8348 48.5133 0.9626 583.5022 12.6276 3.5175 2.6742 2.5753 0.4744 7.9325 15.9670</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">35 35 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">-0.07 -0.02 0.20 0.06 0.01 -0.02 0.01 -0.06 0.16 -0.04 0.03 -0.14 0.00 0.09 -0.36 0.01 0.04 -0.19 0.01 0.04 -0.17 0.01 0.04 -0.15 0.00 0.06 -0.26 -0.02 0.02 -0.09 0.02 0.03 -0.15 -0.03 0.00 0.03 0.02 0.02 -0.04 0.00 0.08 -0.25 0.02 -0.03 0.01 -0.01 0.00 0.06 0.00 0.06 -0.16 0.02 -0.06 0.09 0.01 -0.01 0.01 0.02 0.00 -0.12 0.04 0.04 -0.21 -0.01 0.13 -0.37 0.03 -0.06 0.07 -0.01 -0.01 0.15 -0.01 0.09 -0.23 0.03 -0.11 0.22 0.02 0.03 -0.28 -0.02 -0.03 -0.02 0.07 0.01 0.05 -0.01 -0.07 0.05 -0.04 0.03 -0.01 -0.01 0.03 0.07 -0.02 0.09 -0.12 0.00 0.04 -0.01 -0.02 0.06 -0.10 0.00 0.06 -0.01 -0.02 0.02 -0.01 0.03 0.04 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 0.00 -0.04 0.11 -0.03 0.13 -0.29 0.02 -0.01 0.01 0.00 -0.08 0.15 -0.03 0.10 -0.25 -0.02 -0.01 -0.03 -0.03 0.13 -0.21 0.04 0.06 0.00 0.01 -0.09 0.24 -0.04 0.22 -0.46 0.02 -0.02 0.01 0.01 -0.16 0.32 -0.04 0.16 -0.39 -0.07 0.07 0.05 -0.05 -0.05 -0.07 0.16 0.02 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