<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.74308"
                        y3="0.90544"
                        z3="2.13179"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.36534"
                        y3="-2.57981"
                        z3="-1.00317"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.23743"
                        y3="2.59736"
                        z3="0.72208"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.11789"
                        y3="-0.63846"
                        z3="-0.29606"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.06478"
                        y3="0.62984"
                        z3="0.35946"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.03708"
                        y3="0.01013"
                        z3="-0.16796"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.29515"
                        y3="-1.50035"
                        z3="0.01029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.29177"
                        y3="1.47303"
                        z3="0.28579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.57587"
                        y3="-0.6677"
                        z3="-0.14516"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.50584"
                        y3="0.62088"
                        z3="0.6828"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.80163"
                        y3="-1.10093"
                        z3="-0.46508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7470"
                        y3="1.11132"
                        z3="0.28091"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.47814"
                        y3="0.01655"
                        z3="-0.2970"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.26029"
                        y3="0.39658"
                        z3="0.80629"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.05966"
                        y3="-0.35888"
                        z3="-1.51837"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.64683"
                        y3="0.39313"
                        z3="0.65217"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.45229"
                        y3="-0.3561"
                        z3="-1.6302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.25593"
                        y3="0.02137"
                        z3="-0.54887"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.27568"
                        y3="-2.35405"
                        z3="-0.71128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.21472"
                        y3="-1.92748"
                        z3="1.0364"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.14742"
                        y3="2.32798"
                        z3="0.99166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.41614"
                        y3="1.89988"
                        z3="-0.73597"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.74157"
                        y3="-0.4235"
                        z3="-1.21498"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.44724"
                        y3="-1.27779"
                        z3="0.16553"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.45927"
                        y3="0.37573"
                        z3="1.76422"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.43002"
                        y3="1.21686"
                        z3="0.54622"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.79641"
                        y3="0.6933"
                        z3="1.7510"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.43954"
                        y3="-0.65682"
                        z3="-2.3660"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9173"
                        y3="-0.6511"
                        z3="-2.5720"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.34237"
                        y3="0.02279"
                        z3="-0.64861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 Br 1 N 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.18249999999983</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/C12H12BrN3S2/c13-9-4-3-5-10(8-9)16-11(17)14-6-1-2-7-15(14)12(16)18/h3-5,8H,1-2,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrS1S1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/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-28671.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=000187939.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000187939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">79 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">78.9183361 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 11 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9114 1.6331 1.6317 1.4287 1.4909 1.4053 1.4906 1.4052 1.4234 1.4244 1.4468 1.5355 1.118 1.1144 1.5355 1.1181 1.1143 1.5332 1.1098 1.1082 1.1098 1.1081 1.4048 1.4039 1.3951 1.0935 1.3971 1.0917 1.397 1.3991 1.091 1.091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 5 6 6 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">116.6343 108.21 125.0341 116.6722 108.2642 125.125 110.174 124.8693 124.9559 108.9251 107.1627 110.7206 111.3011 111.1782 107.4797 108.9132 107.1622 110.7254 111.2982 111.1875 107.4808 111.2828 109.9659 109.2035 110.0264 110.3163 105.9027 111.2781 109.959 109.2125 110.0268 110.3252 105.8961 126.0048 128.1854 105.6583 126.1426 128.1237 105.6014 119.059 119.2736 121.6673 117.7711 121.0462 121.1806 118.8164 120.8762 120.3053 118.9364 119.1281 121.9349 120.7448 119.5658 119.6894 119.064 120.8247 120.1112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 1 1 14 14 15 15 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">8 12 8 12 9 19 20 9 19 20 2 6 2 6 10 21 22 10 21 22 3 6 3 6 2 4 2 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 1 18 1 18 18 29 18 29 17 30 17 30 16 30 16 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">49.9419 -162.5123 -162.8063 -15.2604 -49.4836 -170.0021 73.0658 169.387 48.8685 -68.0636 -172.2662 11.9175 -28.4619 155.7218 -49.5071 -170.0151 73.0491 169.032 48.5239 -68.4118 -171.9399 11.9761 -27.8337 156.0823 179.7561 -4.5499 0.0527 175.7466 179.3798 -4.6402 -0.9171 175.0629 126.3885 -53.4887 -53.2719 126.8509 53.1438 -69.0332 175.1661 171.0814 48.9043 -66.8964 -69.1297 168.6933 52.8926 53.1442 -69.0253 175.1807 171.072 48.9025 -66.8915 -69.1333 168.6971 52.9032 -57.6909 64.4395 -179.0801 64.4512 -173.4184 -56.938 -179.0658 -56.9354 59.545 180.0 0.5203 -0.1258 -179.6055 179.6626 0.1863 -0.2114 -179.6876 -179.965 0.3006 -0.4861 179.7795 0.3862 -179.6571 179.8656 -0.1777 -179.8665 0.1065 -0.1326 179.8404 -0.2202 179.8066 179.8232 -0.15</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9730 NPrTT= 47675 LenC2= 8699 LenP2D= 27698.</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= 221 RedAO= T EigKep= 7.89D-04 NBF= 221</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221</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 8 out of a maximum of 180</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="84">0.00351 0.00534 0.00581 0.01039 0.01076 0.01292 0.01308 0.01473 0.01747 0.02043 0.02074 0.02092 0.02110 0.02114 0.02118 0.02128 0.02142 0.02254 0.02875 0.03014 0.04278 0.04385 0.04658 0.04881 0.05185 0.05693 0.05941 0.07205 0.07947 0.07969 0.08784 0.09136 0.09159 0.11033 0.12069 0.15985 0.16000 0.16003 0.16014 0.17350 0.17587 0.18079 0.21997 0.22272 0.22716 0.23529 0.23881 0.24375 0.24960 0.25000 0.25044 0.25196 0.26567 0.27097 0.28220 0.28387 0.31020 0.31767 0.31924 0.32146 0.32296 0.32560 0.32612 0.32622 0.32797 0.32841 0.34455 0.34645 0.34697 0.34706 0.35082 0.36353 0.39055 0.39467 0.41550 0.42007 0.42348 0.43044 0.45110 0.45432 0.45540 0.46063 0.46692 0.46992</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.98361721D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099035 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000335 0.00000333</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">3.71096 3.21493 3.21487 2.69478 2.78593 2.62051 2.78500 2.61953 2.69124 2.69177 2.71926 2.91314 2.08313 2.09656 2.91253 2.08309 2.09665 2.92431 2.09171 2.08678 2.09164 2.08672 2.67239 2.66864 2.65817 2.06331 2.66576 2.06477 2.66414 2.67205 2.06839 2.06642 2.08998 1.91047 2.20293 2.09001 1.91105 2.20501 1.94920 2.16687 2.16709 1.92028 1.85580 1.90372 1.96806 1.93288 1.88045 1.91915 1.85587 1.90489 1.96813 1.93245 1.88081 1.93073 1.91527 1.89299 1.91746 1.93100 1.87543 1.93007 1.91514 1.89368 1.91790 1.93061 1.87550 2.19872 2.26091 1.82265 2.19998 2.25971 1.82256 2.07731 2.09239 2.11348 2.06492 2.10153 2.11667 2.08035 2.09413 2.10866 2.07173 2.08176 2.12969 2.10978 2.08992 2.08348 2.06811 2.10644 2.10863 0.64571 -2.88217 -2.88898 -0.13367 -0.70966 -2.84600 1.41379 2.89609 0.75975 -1.26364 -2.99767 0.10183 -0.28098 2.81852 -0.71477 -2.85058 1.40818 2.88341 0.74759 -1.27683 -2.99649 0.10226 -0.27303 2.82571 3.05841 -0.03902 -0.07614 3.10962 3.05705 -0.03967 -0.09159 3.09488 2.22270 -0.91502 -0.91098 2.23448 0.90476 -1.21370 3.02552 2.97330 0.85484 -1.18913 -1.20122 2.96351 0.91953 0.90944 -1.20906 3.02975 2.97734 0.85885 -1.18554 -1.19698 2.96771 0.92333 -1.04542 1.07144 3.13941 1.07175 -3.09458 -1.02661 3.13960 -1.02673 1.04125 3.14052 0.01035 -0.00499 -3.13516 3.13557 0.00424 -0.00207 -3.13340 -3.13800 0.00727 -0.00793 3.13734 0.00716 -3.13831 3.13840 -0.00707 -3.14026 0.00278 -0.00237 3.14068 -0.00499 3.13515 3.14047 -0.00258</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00002 0.00003 0.00002 -0.00010 -0.00001 0.00003 0.00001 0.00004 -0.00003 -0.00005 -0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="176">0.00007 0.00003 0.00003 0.00018 0.00008 0.00009 0.00007 0.00008 -0.00005 -0.00005 -0.00003 0.00004 -0.00007 -0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00049 -0.00007 -0.00012 -0.00048 -0.00005 -0.00017 0.00009 -0.00004 -0.00006 -0.00014 0.00003 -0.00006 -0.00002 0.00007 0.00013 -0.00015 0.00003 -0.00006 -0.00004 0.00007 0.00015 0.00006 -0.00013 0.00000 0.00004 -0.00006 0.00009 0.00006 -0.00012 0.00001 0.00003 -0.00007 0.00010 0.00009 -0.00006 -0.00003 0.00008 -0.00005 -0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00252 0.00093 0.00101 -0.00058 -0.00167 -0.00158 -0.00171 0.00013 0.00022 0.00009 0.00034 0.00043 -0.00141 -0.00132 -0.00171 -0.00160 -0.00176 0.00017 0.00028 0.00012 0.00042 0.00045 -0.00140 -0.00137 -0.00006 -0.00016 -0.00008 -0.00018 -0.00015 -0.00019 -0.00013 -0.00017 -0.00048 -0.00050 -0.00051 -0.00052 0.00023 0.00022 0.00019 0.00015 0.00015 0.00011 0.00035 0.00034 0.00031 0.00025 0.00026 0.00020 0.00017 0.00017 0.00012 0.00039 0.00039 0.00034 0.00047 0.00038 0.00047 0.00038 0.00028 0.00038 0.00048 0.00038 0.00048 -0.00003 -0.00012 -0.00002 -0.00010 0.00003 0.00002 0.00002 0.00001 0.00004 0.00001 0.00013 0.00010 -0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00004 -0.00003 -0.00006 -0.00031 -0.00005 0.00007 0.00003 0.00012 -0.00003 -0.00008 -0.00004 0.00019 0.00002 0.00002 0.00014 0.00000 0.00002 -0.00008 -0.00004 0.00003 -0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00000 0.00001 -0.00015 -0.00002 0.00007 -0.00005 0.00002 -0.00008 0.00014 -0.00003 0.00000 -0.00004 0.00000 -0.00005 0.00016 -0.00013 0.00007 -0.00005 0.00000 -0.00009 0.00012 -0.00006 0.00004 0.00001 0.00005 -0.00005 0.00007 -0.00010 0.00004 0.00000 0.00013 -0.00011 -0.00002 0.00015 -0.00015 0.00000 -0.00006 0.00006 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00032 -0.00006 0.00057 0.00019 -0.00020 -0.00012 -0.00010 -0.00049 -0.00041 -0.00040 0.00003 -0.00011 0.00029 0.00015 -0.00012 0.00007 0.00007 0.00029 0.00048 0.00048 -0.00006 -0.00017 -0.00043 -0.00054 -0.00013 0.00001 -0.00004 0.00010 0.00000 0.00011 -0.00008 0.00002 0.00007 -0.00006 0.00017 0.00004 -0.00009 0.00005 0.00003 -0.00020 -0.00006 -0.00008 -0.00028 -0.00014 -0.00016 -0.00013 0.00000 -0.00001 -0.00028 -0.00015 -0.00016 -0.00039 -0.00025 -0.00026 0.00027 0.00017 0.00013 0.00012 0.00002 -0.00003 0.00010 0.00000 -0.00004 -0.00021 -0.00006 -0.00008 0.00007 0.00005 0.00015 -0.00009 0.00002 0.00014 0.00013 -0.00001 -0.00002 0.00020 0.00007 0.00010 -0.00004 -0.00003 -0.00007 -0.00001 -0.00005 -0.00015 -0.00011 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">0.00011 0.00000 -0.00003 -0.00013 0.00003 0.00015 0.00010 0.00020 -0.00008 -0.00013 -0.00007 0.00022 -0.00005 0.00001 0.00015 -0.00006 0.00001 -0.00006 -0.00004 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00005 0.00004 0.00000 0.00000 -0.00047 -0.00001 -0.00007 -0.00046 -0.00004 -0.00031 0.00008 0.00003 -0.00010 -0.00012 -0.00005 0.00009 -0.00006 0.00006 0.00008 -0.00014 -0.00002 0.00010 -0.00017 0.00014 0.00010 0.00006 -0.00022 0.00011 -0.00002 -0.00002 0.00009 0.00011 -0.00018 0.00008 -0.00007 -0.00004 0.00010 0.00022 -0.00018 -0.00005 0.00023 -0.00020 -0.00003 -0.00008 0.00010 -0.00002 0.00007 -0.00006 -0.00002 0.00001 -0.00006 0.00005 0.00002 0.00006 -0.00008 -0.00001 0.00005 -0.00004 0.00002 -0.00004 0.00001 0.00286 0.00088 0.00159 -0.00039 -0.00187 -0.00170 -0.00182 -0.00036 -0.00019 -0.00031 0.00037 0.00032 -0.00111 -0.00116 -0.00183 -0.00153 -0.00169 0.00045 0.00076 0.00060 0.00035 0.00028 -0.00182 -0.00190 -0.00019 -0.00015 -0.00012 -0.00008 -0.00014 -0.00008 -0.00021 -0.00014 -0.00041 -0.00055 -0.00033 -0.00048 0.00014 0.00027 0.00022 -0.00005 0.00009 0.00003 0.00007 0.00020 0.00015 0.00012 0.00025 0.00019 -0.00011 0.00002 -0.00004 0.00000 0.00013 0.00007 0.00074 0.00055 0.00060 0.00049 0.00030 0.00035 0.00058 0.00038 0.00043 -0.00024 -0.00017 -0.00009 -0.00003 0.00008 0.00017 -0.00007 0.00003 0.00019 0.00014 0.00012 0.00007 0.00019 0.00009 0.00009 -0.00001 -0.00007 -0.00010 -0.00002 -0.00005 -0.00014 -0.00011 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">3.71107 3.21493 3.21484 2.69465 2.78596 2.62066 2.78510 2.61973 2.69116 2.69163 2.71919 2.91336 2.08308 2.09657 2.91269 2.08302 2.09666 2.92425 2.09167 2.08679 2.09161 2.08673 2.67237 2.66862 2.65817 2.06334 2.66576 2.06479 2.66419 2.67209 2.06839 2.06642 2.08951 1.91046 2.20286 2.08954 1.91101 2.20470 1.94927 2.16690 2.16699 1.92016 1.85575 1.90381 1.96800 1.93295 1.88054 1.91901 1.85585 1.90499 1.96796 1.93259 1.88091 1.93079 1.91505 1.89310 1.91743 1.93098 1.87552 1.93018 1.91496 1.89376 1.91782 1.93057 1.87559 2.19894 2.26074 1.82261 2.20022 2.25950 1.82253 2.07723 2.09249 2.11346 2.06500 2.10148 2.11666 2.08036 2.09407 2.10871 2.07176 2.08181 2.12961 2.10977 2.08997 2.08344 2.06814 2.10640 2.10865 0.64857 -2.88128 -2.88739 -0.13406 -0.71154 -2.84771 1.41197 2.89573 0.75955 -1.26395 -2.99730 0.10215 -0.28209 2.81736 -0.71660 -2.85211 1.40649 2.88386 0.74835 -1.27623 -2.99613 0.10254 -0.27486 2.82381 3.05822 -0.03917 -0.07626 3.10954 3.05691 -0.03975 -0.09180 3.09473 2.22229 -0.91558 -0.91131 2.23400 0.90490 -1.21342 3.02573 2.97325 0.85493 -1.18910 -1.20115 2.96371 0.91968 0.90956 -1.20880 3.02994 2.97723 0.85887 -1.18558 -1.19698 2.96784 0.92340 -1.04468 1.07199 3.14001 1.07224 -3.09428 -1.02626 3.14018 -1.02634 1.04168 3.14028 0.01017 -0.00508 -3.13519 3.13565 0.00442 -0.00214 -3.13337 -3.13782 0.00740 -0.00781 3.13741 0.00735 -3.13822 3.13849 -0.00708 -3.14033 0.00268 -0.00238 3.14062 -0.00514 3.13504 3.14042 -0.00259</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">0.000098 0.000015 0.003664 0.000991</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">-1.688149e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 11 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9638 1.7013 1.7012 1.426 1.4743 1.3867 1.4738 1.3862 1.4241 1.4244 1.439 1.5416 1.1023 1.1095 1.5412 1.1023 1.1095 1.5475 1.1069 1.1043 1.1069 1.1042 1.4142 1.4122 1.4066 1.0919 1.4107 1.0926 1.4098 1.414 1.0945 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 5 6 6 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">119.747 109.4617 126.2186 119.7485 109.4949 126.3375 111.6807 124.1528 124.1652 110.0241 106.3297 109.0752 112.7615 110.7461 107.7419 109.9594 106.3336 109.1419 112.7656 110.7213 107.7624 110.6226 109.7367 108.4601 109.8622 110.6381 107.4541 110.5847 109.7292 108.5001 109.8873 110.6157 107.4581 125.9773 129.5408 104.4303 126.0498 129.4716 104.4252 119.021 119.885 121.0936 118.3114 120.4089 121.2764 119.1952 119.9848 120.8173 118.7016 119.2758 122.0223 120.8814 119.7435 119.3748 118.4941 120.69 120.8158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 1 1 14 14 15 15 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">8 12 8 12 9 19 20 9 19 20 2 6 2 6 10 21 22 10 21 22 3 6 3 6 2 4 2 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 1 18 1 18 18 29 18 29 17 30 17 30 16 30 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">36.9965 -165.1359 -165.5264 -7.6588 -40.6606 -163.0639 81.0042 165.9337 43.5304 -72.4015 -171.7539 5.8345 -16.099 161.4894 -40.9531 -163.3264 80.6829 165.2072 42.8339 -73.1569 -171.6861 5.859 -15.6436 161.9015 175.2338 -2.2354 -4.3626 178.1682 175.1558 -2.2729 -5.2479 177.3235 127.3514 -52.427 -52.1953 128.0263 51.8392 -69.5396 173.3494 170.3575 48.9787 -68.1323 -68.8248 169.7963 52.6854 52.1068 -69.2738 173.5916 170.5889 49.2083 -67.9263 -68.5821 170.0373 52.9027 -59.8981 61.389 179.8752 61.4065 -177.3064 -58.8202 179.8859 -58.827 59.6592 179.9387 0.5928 -0.2857 -179.6316 179.6549 0.2431 -0.1189 -179.5306 -179.7944 0.4164 -0.4544 179.7564 0.4104 -179.8119 179.8172 -0.4052 -179.9236 0.1594 -0.1355 179.9474 -0.286 179.6309 179.9355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.743079"
                                 y3="0.905437"
                                 z3="2.13179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.365344"
                                 y3="-2.579814"
                                 z3="-1.003165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.237431"
                                 y3="2.597357"
                                 z3="0.722082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.11789"
                                 y3="-0.638458"
                                 z3="-0.296063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.064775"
                                 y3="0.62984"
                                 z3="0.359464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.037082"
                                 y3="0.010131"
                                 z3="-0.167959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.295147"
                                 y3="-1.500349"
                                 z3="0.010288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.291766"
                                 y3="1.473025"
                                 z3="0.28579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.575865"
                                 y3="-0.667696"
                                 z3="-0.145163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.505835"
                                 y3="0.620878"
                                 z3="0.682803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.801631"
                                 y3="-1.100929"
                                 z3="-0.465078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.746998"
                                 y3="1.111324"
                                 z3="0.28091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.478138"
                                 y3="0.016545"
                                 z3="-0.296997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.260293"
                                 y3="0.396575"
                                 z3="0.806285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.059665"
                                 y3="-0.358882"
                                 z3="-1.51837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.646831"
                                 y3="0.393132"
                                 z3="0.652169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.452289"
                                 y3="-0.356102"
                                 z3="-1.630199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.255934"
                                 y3="0.021367"
                                 z3="-0.548872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.275683"
                                 y3="-2.354047"
                                 z3="-0.711283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.21472"
                                 y3="-1.92748"
                                 z3="1.036398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.147416"
                                 y3="2.327984"
                                 z3="0.991655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.416143"
                                 y3="1.899881"
                                 z3="-0.735971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.741573"
                                 y3="-0.423495"
                                 z3="-1.214976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.447235"
                                 y3="-1.277788"
                                 z3="0.165528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.459268"
                                 y3="0.375729"
                                 z3="1.764222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.430018"
                                 y3="1.216864"
                                 z3="0.546218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.796408"
                                 y3="0.693302"
                                 z3="1.750997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.439544"
                                 y3="-0.656821"
                                 z3="-2.365998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.9173"
                                 y3="-0.651099"
                                 z3="-2.571998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.342374"
                                 y3="0.022791"
                                 z3="-0.648608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 Br 1 N 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18249999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrN3S2/c13-9-4-3-5-10(8-9)16-11(17)14-6-1-2-7-15(14)12(16)18/h3-5,8H,1-2,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrS1S1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.933318 0.000000 5.445673 5.458566 0.000000 7.439824 2.709294 3.878562 0.000000 7.040168 3.879008 2.709576 1.428677 0.000000 5.313833 2.750878 2.749776 2.254104 2.253889 0.000000 8.654574 3.282694 5.162119 1.490852 2.484642 3.662932 0.000000 8.263692 5.162447 3.283814 2.484934 1.490602 3.664311 2.986112 0.000000 9.721213 4.703281 5.498608 2.462776 2.871206 4.662537 1.535485 2.533242 0.000000 9.366053 5.498235 4.703965 2.871652 2.462398 4.662071 2.533307 1.535493 1.533250 0.000000 6.443061 1.633091 3.924919 1.405341 2.295858 1.423437 2.569656 3.659210 3.812464 4.243039 0.000000 5.797335 3.926704 1.631743 2.296515 1.405181 1.424391 3.658843 2.570349 4.243427 3.811943 2.335283 0.000000 4.165210 3.261622 3.262252 3.655195 3.655038 1.446836 5.017932 5.021251 6.094439 6.093698 2.544474 2.546320 0.000000 2.860093 4.361992 3.330039 4.631949 4.354340 2.457877 5.924090 5.679350 6.983622 6.770971 3.637892 3.135392 1.404785 0.000000 4.703497 3.328460 4.362983 4.361670 4.638409 2.459801 5.684519 5.937061 6.783165 6.993632 3.138005 3.643662 1.403877 2.452547 0.000000 1.911412 5.260807 4.466653 5.932565 5.723998 3.721503 7.224150 7.031681 8.329095 8.155904 4.823824 4.467591 2.397074 1.395081 2.792107 0.000000 4.172551 4.462330 5.279221 5.734679 5.947170 3.733083 7.037641 7.245619 8.170292 8.344831 4.473043 4.841455 2.411134 2.814930 1.397110 2.410063 0.000000 2.864409 5.322475 5.333046 6.412871 6.414567 4.236028 7.723154 7.731219 8.867833 8.868203 5.181268 5.187087 2.789196 2.441273 2.430661 1.397038 1.399141 0.000000 9.110864 2.933639 5.983470 2.110957 3.393579 4.105965 1.117964 3.954857 2.203349 3.508123 2.784215 4.403123 5.328241 6.365215 5.753087 7.571472 7.078262 7.899001 0.000000 8.517738 3.564309 5.425605 2.154081 2.884527 3.972283 1.114366 3.483214 2.199058 2.878565 2.959834 3.986821 5.251675 5.952306 6.066834 7.253534 7.350441 7.881736 1.800018 0.000000 8.098362 5.983787 2.934833 3.393806 2.110798 4.105871 3.954875 1.118051 3.508122 2.203384 4.402525 2.783420 5.329083 5.745261 6.374415 7.072531 7.591742 7.905903 4.983760 4.256231 0.000000 8.705508 5.426457 3.566034 2.884813 2.153875 3.977255 3.483261 1.114303 2.878621 2.199136 3.989225 2.963141 5.262475 6.071277 5.974833 7.354103 7.284536 7.900923 4.256318 4.222624 1.800049 0.000000 10.145222 4.883232 5.758909 2.788247 3.279272 4.911193 2.180146 2.819757 1.109772 2.178957 4.067482 4.533208 6.302470 7.333767 6.808308 8.632406 8.204653 9.033091 2.475797 3.108365 3.870555 2.717404 0.000000 10.605431 5.374638 6.516791 3.421454 3.888148 5.643375 2.169128 3.496782 1.108164 2.181454 4.691543 5.273841 7.060455 7.913283 7.748125 9.259094 9.125550 9.815786 2.577357 2.482869 4.355829 3.877579 1.770188 0.000000 9.224906 5.757941 4.883195 3.279543 2.787744 4.907560 2.819775 2.180110 2.179009 1.109835 4.530850 4.064759 6.295270 6.787531 7.335636 8.182042 8.640047 9.023897 3.870488 2.717241 2.475705 3.108394 3.097431 2.503202 0.000000 10.300628 6.516615 5.375839 3.888682 3.421160 5.644062 3.496876 2.169231 2.181548 1.108138 5.274168 4.691716 7.062181 7.738307 7.927222 9.114765 9.279353 9.820698 4.355901 3.877463 2.577455 2.483186 2.503306 2.523591 1.770141 0.000000 2.978737 4.792898 2.969948 4.613650 4.104769 2.691532 5.810861 5.352038 6.786280 6.392539 3.857468 2.967290 2.180270 1.093488 3.444584 2.172922 3.908411 3.433681 6.408999 5.700049 5.262146 5.900130 7.265633 7.672631 6.263746 7.344851 0.000000 5.795178 2.968642 4.789380 4.115860 4.622109 2.691301 5.364287 5.826965 6.412283 6.802590 2.972136 3.861790 2.176161 3.441896 1.091692 3.883793 2.164018 3.419640 5.277502 5.903647 6.420522 5.724632 6.291701 7.363555 7.274672 7.693021 4.347394 0.000000 5.022981 4.951991 6.218136 6.450082 6.783767 4.612236 7.707712 8.040491 8.833100 9.119258 5.187463 5.744641 3.401601 3.905904 2.155535 3.399827 1.090983 2.158685 7.622421 8.094157 8.454867 7.978589 8.767519 9.776569 9.488102 10.029203 4.999388 2.486311 0.000000 2.978058 6.283097 6.296142 7.497805 7.500038 5.327035 8.795503 8.804808 9.954983 9.955781 6.248618 6.255346 3.880205 3.428652 3.417358 2.168880 2.163216 1.091009 8.940033 8.936815 8.948794 8.957830 10.109695 10.898164 10.100421 10.904029 4.333770 4.317798 2.486844 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5401850 0.1387614 0.1204612</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.01951 -10.01934 -9.96939 -9.96608 -9.96604 -9.96302 -9.92898 -9.92886 -9.92618 -9.92241 -9.92049 -9.92012 -7.64848 -7.64830 -5.67175 -5.67159 -5.66436 -5.66418 -5.65909 -5.65891 -1.01782 -0.90175 -0.83863 -0.81424 -0.77355 -0.75553 -0.72989 -0.71274 -0.69674 -0.68064 -0.64801 -0.64225 -0.59450 -0.57392 -0.56089 -0.55049 -0.53323 -0.49644 -0.47164 -0.47125 -0.45588 -0.45098 -0.43427 -0.42461 -0.41461 -0.41223 -0.40174 -0.38960 -0.37117 -0.36064 -0.35691 -0.34332 -0.34071 -0.33628 -0.33053 -0.32664 -0.32229 -0.30568 -0.30033 -0.28101 -0.25557 -0.24774 -0.22539 -0.20909 -0.20075 -0.19010 -0.18962</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.06976 -0.06723 -0.04916 -0.03565 -0.02639 0.03676 0.04659 0.05353 0.05815 0.06617 0.06986 0.07590 0.08058 0.08836 0.09277 0.09800 0.10378 0.10566 0.11578 0.12987 0.13579 0.14119 0.14289 0.14781 0.15565 0.16480 0.16759 0.17142 0.17725 0.18250 0.19272 0.19744 0.20463 0.22812 0.23587 0.23764 0.24268 0.25252 0.25596 0.26434 0.27785 0.28439 0.28926 0.29506 0.30746 0.32037 0.32196 0.33619 0.34106 0.34715 0.35113 0.35287 0.36231 0.36661 0.37708 0.38294 0.39042 0.39627 0.40006 0.40661 0.41445 0.41921 0.43370 0.43602 0.44120 0.44639 0.45364 0.46602 0.47158 0.47820 0.50059 0.52294 0.53323 0.53695 0.54162 0.55699 0.58877 0.59523 0.59758 0.62141 0.62499 0.64281 0.66746 0.67342 0.68801 0.70134 0.70239 0.71752 0.75213 0.77677 0.79468 0.81120 0.81517 0.84648 0.86596 0.90557 0.91745 0.92061 0.94628 0.95266 0.95683 0.97627 0.98122 0.99198 1.00655 1.01637 1.02530 1.05912 1.07695 1.09405 1.12616 1.13588 1.14555 1.15467 1.16246 1.22971 1.24217 1.31494 1.37378 1.41310 1.44177 1.47303 1.51085 5.13974 5.14032 5.19991 5.20524 5.21977 5.22833 7.38982 7.57117 7.79364 22.27963 22.41399 22.43155 22.47532 22.51863 22.53213 22.54221 22.59599 22.63439 22.64057 22.67860 22.77447 31.42658 31.48684 31.50196 191.65022 191.84875</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="221">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="221">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="221">-88.04407 -88.04391 -14.09481 -14.09471 -14.08245 -10.01951 -10.01934 -9.96939 -9.96608 -9.96604 -9.96302 -9.92898 -9.92886 -9.92618 -9.92241 -9.92049 -9.92012 -7.64848 -7.64830 -5.67175 -5.67159 -5.66436 -5.66418 -5.65909 -5.65891 -1.01782 -0.90175 -0.83863 -0.81424 -0.77355 -0.75553 -0.72989 -0.71274 -0.69674 -0.68064 -0.64801 -0.64225 -0.59450 -0.57392 -0.56089 -0.55049 -0.53323 -0.49644 -0.47164 -0.47125 -0.45588 -0.45098 -0.43427 -0.42461 -0.41461 -0.41223 -0.40174 -0.38960 -0.37117 -0.36064 -0.35691 -0.34332 -0.34071 -0.33628 -0.33053 -0.32664 -0.32229 -0.30568 -0.30033 -0.28101 -0.25557 -0.24774 -0.22539 -0.20909 -0.20075 -0.19010 -0.18962 -0.06976 -0.06723 -0.04916 -0.03565 -0.02639 0.03676 0.04659 0.05353 0.05815 0.06617 0.06986 0.07590 0.08058 0.08836 0.09277 0.09800 0.10378 0.10566 0.11578 0.12987 0.13579 0.14119 0.14289 0.14781 0.15565 0.16480 0.16759 0.17142 0.17725 0.18250 0.19272 0.19744 0.20463 0.22812 0.23587 0.23764 0.24268 0.25252 0.25596 0.26434 0.27785 0.28439 0.28926 0.29506 0.30746 0.32037 0.32196 0.33619 0.34106 0.34715 0.35113 0.35287 0.36231 0.36661 0.37708 0.38294 0.39042 0.39627 0.40006 0.40661 0.41445 0.41921 0.43370 0.43602 0.44120 0.44639 0.45364 0.46602 0.47158 0.47820 0.50059 0.52294 0.53323 0.53695 0.54162 0.55699 0.58877 0.59523 0.59758 0.62141 0.62499 0.64281 0.66746 0.67342 0.68801 0.70134 0.70239 0.71752 0.75213 0.77677 0.79468 0.81120 0.81517 0.84648 0.86596 0.90557 0.91745 0.92061 0.94628 0.95266 0.95683 0.97627 0.98122 0.99198 1.00655 1.01637 1.02530 1.05912 1.07695 1.09405 1.12616 1.13588 1.14555 1.15467 1.16246 1.22971 1.24217 1.31494 1.37378 1.41310 1.44177 1.47303 1.51085 5.13974 5.14032 5.19991 5.20524 5.21977 5.22833 7.38982 7.57117 7.79364 22.27963 22.41399 22.43155 22.47532 22.51863 22.53213 22.54221 22.59599 22.63439 22.64057 22.67860 22.77447 31.42658 31.48684 31.50196 191.65022 191.84875</array>
                     <matrix cols="221"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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"
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                                 x3="-4.737076"
                                 y3="0.986328"
                                 z3="2.172033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.372929"
                                 y3="-2.693278"
                                 z3="-0.931495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.249527"
                                 y3="2.702807"
                                 z3="0.639277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.10476"
                                 y3="-0.662568"
                                 z3="-0.248765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.058571"
                                 y3="0.652349"
                                 z3="0.301131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.012452"
                                 y3="0.006475"
                                 z3="-0.176374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.297887"
                                 y3="-1.502329"
                                 z3="-0.037415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.280585"
                                 y3="1.475582"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.574698"
                                 y3="-0.649514"
                                 z3="-0.174841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.490845"
                                 y3="0.606328"
                                 z3="0.72545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.813317"
                                 y3="-1.115352"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.753824"
                                 y3="1.119708"
                                 z3="0.273643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.445496"
                                 y3="0.011594"
                                 z3="-0.306732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.233181"
                                 y3="0.417853"
                                 z3="0.795255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.042966"
                                 y3="-0.390209"
                                 z3="-1.521575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.63241"
                                 y3="0.41842"
                                 z3="0.651004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.449373"
                                 y3="-0.38659"
                                 z3="-1.630966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.260592"
                                 y3="0.020743"
                                 z3="-0.546822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.243311"
                                 y3="-2.31181"
                                 z3="-0.783687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.241349"
                                 y3="-1.965906"
                                 z3="0.968956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.088249"
                                 y3="2.289472"
                                 z3="1.049739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.435106"
                                 y3="1.934478"
                                 z3="-0.666651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.710159"
                                 y3="-0.346822"
                                 z3="-1.230881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.44276"
                                 y3="-1.271958"
                                 z3="0.105263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.404051"
                                 y3="0.303768"
                                 z3="1.786601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.406437"
                                 y3="1.215976"
                                 z3="0.628614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.759289"
                                 y3="0.73207"
                                 z3="1.727372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.417202"
                                 y3="-0.707994"
                                 z3="-2.358992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.922006"
                                 y3="-0.699253"
                                 z3="-2.567387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.350521"
                                 y3="0.028835"
                                 z3="-0.634798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 Br 1 N 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18249999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrN3S2/c13-9-4-3-5-10(8-9)16-11(17)14-6-1-2-7-15(14)12(16)18/h3-5,8H,1-2,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrS1S1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 7.020223 0.000000 5.491980 5.621413 0.000000 7.442435 2.754839 3.944142 0.000000 7.056390 3.943853 2.755243 1.426018 0.000000 5.366302 2.829734 2.829156 2.221586 2.221329 0.000000 8.696879 3.282243 5.237708 1.474252 2.508616 3.640624 0.000000 8.240717 5.237299 3.284518 2.508204 1.473757 3.641486 3.000739 0.000000 9.741301 4.733325 5.532446 2.471079 2.872680 4.633818 1.541566 2.539145 0.000000 9.348344 5.530832 4.731959 2.872733 2.469437 4.631716 2.539990 1.541246 1.547480 0.000000 6.497567 1.701267 4.016545 1.386713 2.296562 1.424143 2.551918 3.667046 3.801802 4.233662 0.000000 5.811339 4.017001 1.701237 2.296615 1.386198 1.424422 3.666618 2.552358 4.234426 3.799081 2.357120 0.000000 4.234251 3.318633 3.318232 3.614162 3.613662 1.438970 4.986399 4.988646 6.057821 6.054688 2.529778 2.530170 0.000000 2.913446 4.410511 3.377748 4.590754 4.326464 2.458645 5.913811 5.633416 6.958993 6.727030 3.638613 3.112376 1.414168 0.000000 4.774497 3.389523 4.414925 4.347166 4.607798 2.467775 5.653694 5.937650 6.758285 6.980895 3.128000 3.650300 1.412183 2.461067 0.000000 1.963755 5.313163 4.504219 5.907049 5.706523 3.736087 7.224418 7.000650 8.317399 8.125769 4.835244 4.457943 2.421850 1.406644 2.810749 0.000000 4.243334 4.518855 5.327310 5.730186 5.928730 3.752701 7.022093 7.253395 8.159359 8.341801 4.476970 4.854207 2.434680 2.830689 1.410659 2.426712 0.000000 2.924305 5.383623 5.379727 6.408857 6.407010 4.264285 7.727214 7.730301 8.868481 8.862800 5.200073 5.198581 2.825330 2.463586 2.457008 1.409803 1.413989 0.000000 9.126914 2.899389 6.011153 2.074232 3.371450 4.042680 1.102343 3.948370 2.215065 3.514167 2.726373 4.369302 5.254579 6.319500 5.672896 7.535783 7.015437 7.861645 0.000000 8.591760 3.516905 5.554869 2.115034 2.949612 3.973574 1.109452 3.500226 2.195217 2.870004 2.949080 4.023960 5.244464 5.973522 6.050583 7.282490 7.349802 7.907179 1.786452 0.000000 8.012081 6.010495 2.897873 3.371632 2.073842 4.041011 3.950140 1.102323 3.513797 2.214817 4.368739 2.724007 5.252008 5.646710 6.334171 6.987637 7.555659 7.855036 4.955532 4.258897 0.000000 8.702969 5.555465 3.527562 2.947727 2.115491 3.980354 3.496628 1.109501 2.866629 2.194655 4.026521 2.955888 5.258070 6.047049 6.012016 7.347409 7.328936 7.930984 4.252228 4.233880 1.786708 0.000000 10.129529 4.940350 5.717952 2.802205 3.221230 4.851789 2.180383 2.793962 1.106884 2.187195 4.043625 4.479608 6.234950 7.273234 6.759519 8.586358 8.169431 9.004300 2.492550 3.101309 3.844719 2.673657 0.000000 10.630167 5.366396 6.561524 3.411589 3.897955 5.610084 2.161922 3.503600 1.104276 2.195161 4.668006 5.266359 7.018925 7.889970 7.711043 9.247373 9.103207 9.810776 2.590193 2.464495 4.372590 3.861057 1.782656 0.000000 9.174674 5.711416 4.932728 3.219202 2.798107 4.842225 2.795107 2.179980 2.187492 1.106850 4.473431 4.034719 6.219695 6.711828 7.279400 8.117107 8.592591 8.977805 3.846420 2.678029 2.493455 3.101050 3.101961 2.527593 0.000000 10.262833 6.561434 5.366983 3.898691 3.410737 5.610281 3.504106 2.162141 2.194854 1.104245 5.267321 4.667128 7.019572 7.683003 7.918128 9.073993 9.278970 9.811303 4.372526 3.863652 2.589158 2.465787 2.526828 2.542643 1.782648 0.000000 3.021521 4.832073 3.017134 4.558619 4.076344 2.683687 5.803623 5.282167 6.756226 6.331180 3.856353 2.929049 2.180627 1.091855 3.449006 2.183008 3.922527 3.454628 6.371548 5.732421 5.136469 5.844559 7.195070 7.649632 6.178487 7.265609 0.000000 5.867067 3.030456 4.837475 4.106012 4.583425 2.692139 5.315331 5.837513 6.377837 6.793103 2.949467 3.870996 2.174943 3.447119 1.092627 3.903336 2.182439 3.449621 5.174378 5.861713 6.395572 5.778544 6.240804 7.310929 7.217796 7.693471 4.346168 0.000000 5.095843 5.009864 6.265652 6.457496 6.769234 4.636767 7.692369 8.062966 8.827272 9.128164 5.194637 5.765713 3.427676 3.925228 2.172561 3.419225 1.094543 2.171570 7.558021 8.088497 8.435624 8.042166 8.742124 9.755506 9.449152 10.045017 5.017069 2.513473 0.000000 3.028432 6.344746 6.335134 7.497217 7.493956 5.357764 8.803198 8.804716 9.959001 9.951696 6.271232 6.267240 3.918819 3.451694 3.449912 2.181047 2.186160 1.093504 8.908127 8.965001 8.897245 8.989979 10.085322 10.896544 10.054373 10.895763 4.355609 4.357380 2.511109 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5182146 0.1383079 0.1194843</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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9730 NPrTT= 47675 LenC2= 8694 LenP2D= 27634.</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= 221 RedAO= T EigKep= 8.46D-04 NBF= 221</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221</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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30.</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">-1436.99395962606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.92265687140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071302754664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.09015617671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167499305316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13815770337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048001526658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22447159069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086313887317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22762611516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003154524476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22866680658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001040691423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22880307652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136269937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22881162566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008549141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22881256149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000935825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22881279385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22881280134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22881280192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22881280202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.22881280204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1437.22881280</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.423608038395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.391879547022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.023746060442e+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=306535444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      167785 IEndB=      167785 NGot=   939524096 MDV=   638459066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   638459066 LenY=   638409784</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=  24531 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">2.14127385e+00 -1.97732918e-01 -3.93896976e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">35 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010632757 0.005185895 0.014764750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010944243 -0.043826133 -0.011691033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012741563 0.044814720 0.009688535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002877860 -0.010398470 0.008107763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193475 0.010575574 -0.008201710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011415317 0.000260492 0.001734950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003865743 -0.008365953 -0.008624679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005365595 0.008371573 0.007717661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007345273 -0.004017184 -0.004683858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005992038 0.004227754 0.006150768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012663279 0.031972758 -0.000306196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012377973 -0.033470272 0.002220158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016791356 -0.000162967 0.000254828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006558693 0.001020656 0.005192694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006592102 -0.001504521 -0.005204012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218634 -0.000563638 -0.001685786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415336 -0.002901885 -0.008730975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011067128 -0.000685648 -0.002834114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002467582 0.007689429 0.005846327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001923051 0.003064762 -0.002333479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001392141 -0.007742096 -0.006247643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002271535 -0.003072138 0.001868977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295884 0.000087438 0.001150916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002415285 -0.000108258 0.000690368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002063650 -0.000073644 -0.001649005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242995 0.000096110 -0.001181680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167173 -0.000672182 -0.001468674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001524082 0.000301079 0.000669538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468384 -0.000454831 -0.001898870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001712 0.000351578 0.000683481</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044814720</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010107991</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">-1437.23989987150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997548288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075611382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997158468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003898206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997635353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004768848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997645448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997648137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997648463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997648476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997648479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997648483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1437.23997648</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.423192191370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.372331426798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.014079674063e+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=306535444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      167785 IEndB=      167785 NGot=   939524096 MDV=   638459066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   638459066 LenY=   638409784</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=  24531 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="221">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221</array>
                     <array dataType="xsd:string" dictRef="x:label" size="221">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="221">-88.045691 -88.045615 -14.105384 -14.105319 -14.087751 -10.026086 -10.025850 -9.970334 -9.970228 -9.970117 -9.967190 -9.935377 -9.935204 -9.927657 -9.925692 -9.923530 -9.922492 -7.647517 -7.647408 -5.671817 -5.671710 -5.663028 -5.662925 -5.658409 -5.658314 -1.029401 -0.905720 -0.850207 -0.807092 -0.775709 -0.748979 -0.726116 -0.707787 -0.686288 -0.679057 -0.648552 -0.646878 -0.599548 -0.579942 -0.563475 -0.553465 -0.537195 -0.496880 -0.479024 -0.476162 -0.462359 -0.452950 -0.436060 -0.433204 -0.420201 -0.416682 -0.400635 -0.385300 -0.373592 -0.361372 -0.353126 -0.343965 -0.342723 -0.340784 -0.337627 -0.329966 -0.325176 -0.303678 -0.301678 -0.276892 -0.253619 -0.244769 -0.224434 -0.205359 -0.197218 -0.189141 -0.188482 -0.069791 -0.068567 -0.051044 -0.047574 -0.030421 0.022014 0.044133 0.048974 0.054914 0.057704 0.063824 0.072248 0.075088 0.081274 0.090124 0.094084 0.100206 0.104639 0.109352 0.126167 0.131360 0.134917 0.138358 0.145146 0.156751 0.162351 0.166128 0.170899 0.173226 0.182724 0.190543 0.195061 0.203497 0.226239 0.235049 0.235832 0.238768 0.245960 0.251029 0.262373 0.277008 0.282263 0.287511 0.289771 0.306238 0.318521 0.325092 0.334713 0.339095 0.346078 0.351729 0.353460 0.360383 0.367190 0.371239 0.382692 0.385768 0.393120 0.397243 0.404204 0.410598 0.418066 0.432968 0.435027 0.438775 0.444168 0.453000 0.461667 0.465724 0.477733 0.496220 0.524342 0.527697 0.531491 0.547983 0.554428 0.588385 0.593840 0.598311 0.605911 0.621806 0.641662 0.664716 0.669852 0.675975 0.683934 0.705635 0.710611 0.746284 0.765830 0.793914 0.805757 0.812731 0.846755 0.857577 0.908192 0.916441 0.918493 0.943215 0.947544 0.957317 0.961017 0.981612 0.985699 1.005082 1.009446 1.034817 1.063682 1.081801 1.104141 1.130142 1.134928 1.154052 1.158901 1.186906 1.225763 1.238571 1.315988 1.334112 1.405761 1.434519 1.470282 1.495705 5.141180 5.141695 5.189765 5.202640 5.207058 5.208437 7.349797 7.526217 7.579464 22.279372 22.400154 22.420016 22.470523 22.516438 22.526278 22.539670 22.592722 22.625207 22.627187 22.669558 22.759318 31.414560 31.478476 31.490188 191.617600 191.797401</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="221">121.096056 121.096058 22.045642 22.044863 22.044718 15.958052 15.958037 15.956563 15.958006 15.958003 15.957114 15.957856 15.957223 15.953525 15.955093 15.955692 15.954569 18.391540 18.391555 17.449405 17.449443 17.464522 17.464559 17.469585 17.469601 1.843742 1.975959 1.963093 1.415506 1.379883 1.025373 1.781090 1.720431 1.924998 1.478386 1.663916 1.937418 1.783517 1.871139 1.529421 1.654234 1.537414 1.443293 1.321738 1.330515 1.310211 1.379454 1.312170 1.071747 1.287900 1.331561 1.260398 1.138617 1.238650 2.051477 1.252477 1.355486 1.894563 1.395312 1.217454 1.465170 1.293158 1.369847 1.495664 0.999345 0.755974 1.281436 1.086005 1.773627 1.813629 1.937558 1.888857 2.010849 1.635826 1.446941 1.481453 1.955499 2.680021 2.047966 0.622042 0.579319 1.109986 0.691159 1.461392 1.874877 1.694979 1.156636 1.298058 1.245253 1.437316 1.959384 1.116820 1.302330 1.602308 1.370022 1.794600 2.005055 1.361762 1.369157 1.590444 1.659154 1.280345 1.158050 1.495045 1.073116 1.334321 1.400566 1.728262 1.330517 1.505367 1.199294 1.390121 1.638674 1.463507 1.863340 1.810962 1.772673 1.429046 1.755986 1.642303 2.186493 1.448591 1.700666 1.775827 1.802684 1.795891 2.038519 1.784216 2.050118 1.861723 2.148509 2.434423 2.384889 1.875086 1.947140 1.800989 2.069085 2.032225 1.898355 1.819250 1.916489 1.561329 2.323735 2.001532 2.446115 2.291057 2.197670 2.308424 2.299611 2.534880 2.587899 3.353374 2.225800 2.221192 2.436141 2.373642 2.533611 2.397472 2.336038 2.381222 2.179248 2.480773 2.530047 2.816657 2.764924 2.588070 2.626953 3.031283 2.962989 2.892184 3.059899 3.107807 2.920414 2.845183 2.880552 2.846704 2.877315 2.705692 3.003863 2.839955 2.620473 2.677413 2.838650 2.642697 2.893314 2.732958 2.706768 3.341873 2.628240 2.729504 2.743215 3.698268 3.199833 3.703863 4.110504 13.854144 13.854000 13.903145 13.852787 13.909189 13.867627 25.809784 27.367518 9.731522 57.403319 57.398866 57.390970 57.414253 57.400700 57.403491 57.405002 57.393729 57.373503 57.391864 57.397409 57.382218 80.092220 80.074269 80.051779 495.112002 495.310659</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.423192191370D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2328.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T08:50:21.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br S S N N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.017156 0.111643 0.119230 -0.043609 -0.044375 -0.221931 -0.345714 -0.346142 -0.404414 -0.404207 -0.326215 -0.328772 0.511273 -0.300891 -0.353711 -0.182549 -0.192558 -0.207953 0.257744 0.235636 0.258149 0.235150 0.218859 0.228819 0.219385 0.228715 0.290512 0.276311 0.240217 0.254242</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="67">-10.02609 -10.02585 -9.97033 -9.97023 -9.97012 -9.96719 -9.93538 -9.93520 -9.92766 -9.92569 -9.92353 -9.92249 -7.64752 -7.64741 -5.67182 -5.67171 -5.66303 -5.66293 -5.65841 -5.65831 -1.02940 -0.90572 -0.85021 -0.80709 -0.77571 -0.74898 -0.72612 -0.70779 -0.68629 -0.67906 -0.64855 -0.64688 -0.59955 -0.57994 -0.56348 -0.55346 -0.53719 -0.49688 -0.47902 -0.47616 -0.46236 -0.45295 -0.43606 -0.43320 -0.42020 -0.41668 -0.40063 -0.38530 -0.37359 -0.36137 -0.35313 -0.34397 -0.34272 -0.34078 -0.33763 -0.32997 -0.32518 -0.30368 -0.30168 -0.27689 -0.25362 -0.24477 -0.22443 -0.20536 -0.19722 -0.18914 -0.18848</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.06979 -0.06857 -0.05104 -0.04757 -0.03042 0.02201 0.04413 0.04897 0.05491 0.05770 0.06382 0.07225 0.07509 0.08127 0.09012 0.09408 0.10021 0.10464 0.10935 0.12617 0.13136 0.13492 0.13836 0.14515 0.15675 0.16235 0.16613 0.17090 0.17323 0.18272 0.19054 0.19506 0.20350 0.22624 0.23505 0.23583 0.23877 0.24596 0.25103 0.26237 0.27701 0.28226 0.28751 0.28977 0.30624 0.31852 0.32509 0.33471 0.33909 0.34608 0.35173 0.35346 0.36038 0.36719 0.37124 0.38269 0.38577 0.39312 0.39724 0.40420 0.41060 0.41807 0.43297 0.43503 0.43877 0.44417 0.45300 0.46167 0.46572 0.47773 0.49622 0.52434 0.52770 0.53149 0.54798 0.55443 0.58839 0.59384 0.59831 0.60591 0.62181 0.64166 0.66472 0.66985 0.67598 0.68393 0.70564 0.71061 0.74628 0.76583 0.79391 0.80576 0.81273 0.84676 0.85758 0.90819 0.91644 0.91849 0.94321 0.94754 0.95732 0.96102 0.98161 0.98570 1.00508 1.00945 1.03482 1.06368 1.08180 1.10414 1.13014 1.13493 1.15405 1.15890 1.18691 1.22576 1.23857 1.31599 1.33411 1.40576 1.43452 1.47028 1.49571 5.14118 5.14170 5.18976 5.20264 5.20706 5.20844 7.34980 7.52622 7.57946 22.27937 22.40015 22.42002 22.47052 22.51644 22.52628 22.53967 22.59272 22.62521 22.62719 22.66956 22.75932 31.41456 31.47848 31.49019 191.61760 191.79740</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="221">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="221">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="221">-88.04569 -88.04561 -14.10538 -14.10532 -14.08775 -10.02609 -10.02585 -9.97033 -9.97023 -9.97012 -9.96719 -9.93538 -9.93520 -9.92766 -9.92569 -9.92353 -9.92249 -7.64752 -7.64741 -5.67182 -5.67171 -5.66303 -5.66293 -5.65841 -5.65831 -1.02940 -0.90572 -0.85021 -0.80709 -0.77571 -0.74898 -0.72612 -0.70779 -0.68629 -0.67906 -0.64855 -0.64688 -0.59955 -0.57994 -0.56348 -0.55346 -0.53719 -0.49688 -0.47902 -0.47616 -0.46236 -0.45295 -0.43606 -0.43320 -0.42020 -0.41668 -0.40063 -0.38530 -0.37359 -0.36137 -0.35313 -0.34397 -0.34272 -0.34078 -0.33763 -0.32997 -0.32518 -0.30368 -0.30168 -0.27689 -0.25362 -0.24477 -0.22443 -0.20536 -0.19722 -0.18914 -0.18848 -0.06979 -0.06857 -0.05104 -0.04757 -0.03042 0.02201 0.04413 0.04897 0.05491 0.05770 0.06382 0.07225 0.07509 0.08127 0.09012 0.09408 0.10021 0.10464 0.10935 0.12617 0.13136 0.13492 0.13836 0.14515 0.15675 0.16235 0.16613 0.17090 0.17323 0.18272 0.19054 0.19506 0.20350 0.22624 0.23505 0.23583 0.23877 0.24596 0.25103 0.26237 0.27701 0.28226 0.28751 0.28977 0.30624 0.31852 0.32509 0.33471 0.33909 0.34608 0.35173 0.35346 0.36038 0.36719 0.37124 0.38269 0.38577 0.39312 0.39724 0.40420 0.41060 0.41807 0.43297 0.43503 0.43877 0.44417 0.45300 0.46167 0.46572 0.47773 0.49622 0.52434 0.52770 0.53149 0.54798 0.55443 0.58839 0.59384 0.59831 0.60591 0.62181 0.64166 0.66472 0.66985 0.67598 0.68393 0.70564 0.71061 0.74628 0.76583 0.79391 0.80576 0.81273 0.84676 0.85758 0.90819 0.91644 0.91849 0.94321 0.94754 0.95732 0.96102 0.98161 0.98570 1.00508 1.00945 1.03482 1.06368 1.08180 1.10414 1.13014 1.13493 1.15405 1.15890 1.18691 1.22576 1.23857 1.31599 1.33411 1.40576 1.43452 1.47028 1.49571 5.14118 5.14170 5.18976 5.20264 5.20706 5.20844 7.34980 7.52622 7.57946 22.27937 22.40015 22.42002 22.47052 22.51644 22.52628 22.53967 22.59272 22.62521 22.62719 22.66956 22.75932 31.41456 31.47848 31.49019 191.61760 191.79740</array>
                        <matrix cols="221"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
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                           <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>
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                           <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">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="221">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="221">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="221">1.21435 0.78588 1.23302 1.32272 1.10487 0.42633 0.52431 0.32444 0.02416 0.02058 0.01497 0.74104 1.22736 0.97770 1.00849 1.07395 0.83201 1.80733 1.78917 1.79930 0.20995 0.21356 0.21192 0.80744 0.56730 0.69284 0.86842 0.34695 0.77081 0.74104 1.22735 0.97774 1.00842 1.07470 0.83305 1.80686 1.78904 1.79985 0.20998 0.21358 0.21180 0.80192 0.56569 0.70018 0.85200 0.34093 0.78384 1.15927 0.83092 0.83321 0.71515 1.00835 0.89237 1.14389 0.05862 0.03636 0.35121 1.15926 0.83092 0.83310 0.71468 0.99506 0.89257 1.15759 0.04673 0.03624 0.36325 1.15920 0.83101 0.82362 0.74464 0.98445 0.97559 1.12540 0.16169 0.02300 0.39756 1.17431 0.81425 0.73687 0.63125 0.78564 0.88318 0.97330 0.02689 0.10703 0.22029 1.17431 0.81425 0.73687 0.63105 0.78333 0.88612 0.97311 0.03040 0.10740 0.21653 1.17426 0.81427 0.72235 0.63762 0.88179 0.87535 0.91300 0.12689 0.10188 0.15920 1.17426 0.81427 0.72238 0.63768 0.88880 0.87410 0.90738 0.13506 0.09992 0.15277 1.17449 0.81418 0.77689 0.50357 0.80445 0.90965 0.81341 0.18787 0.06116 0.24008 1.17449 0.81418 0.77669 0.50454 0.81038 0.91073 0.80683 0.18332 0.05902 0.24853 1.17436 0.81411 0.76536 0.29366 0.78490 0.86117 0.93432 -0.12118 0.17298 -0.17966 1.17436 0.81398 0.75749 0.53082 0.90597 0.79161 0.92522 -0.00509 0.21092 0.18324 1.17438 0.81405 0.75700 0.53659 0.93007 0.78000 0.90576 0.07566 0.22432 0.14541 1.17452 0.81399 0.74854 0.66524 0.88680 0.81912 0.82048 -0.00180 0.23682 0.00863 1.17441 0.81415 0.75720 0.52116 0.91526 0.77641 0.91552 -0.02233 0.22585 0.11770 1.17440 0.81410 0.75674 0.53473 0.95241 0.77919 0.87984 0.16360 0.18869 -0.03190 0.50630 0.22812 0.50971 0.24936 0.50620 0.22761 0.50977 0.25009 0.51122 0.26905 0.51138 0.25733 0.51116 0.26831 0.51140 0.25738 0.50815 0.20205 0.51127 0.21585 0.51417 0.24830 0.51195 0.23452</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br S S N N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.004361 0.054463 0.062032 -0.029356 -0.029402 -0.226130 -0.353007 -0.353353 -0.406606 -0.406618 -0.285733 -0.288715 0.499977 -0.288524 -0.343264 -0.172344 -0.195323 -0.211817 0.265577 0.240936 0.266195 0.240143 0.219729 0.231291 0.220531 0.231227 0.289798 0.272886 0.237526 0.253523</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">2.43955848e+00 -2.26834923e-01 -4.08813734e-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">6.2007 -0.5766 -1.0391</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3136</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8061 9.4223 -2.9699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.9909 -21.6354 -2.3555 2.8061 9.4223 -2.9699</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">188.6295 -45.4587 -58.5099 51.1662 -25.1602 -44.9903 24.4298 -16.5550 -13.0745 -7.0041</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6283.3838 -1873.6723 -964.1648 275.7730 440.1726 243.9317 -368.5712 289.3818 -330.2036 -1426.0676 -1266.1491 -473.8201 -90.1946 93.4745 85.5425</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">-1437.2399765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.49E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.017E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.8366295,-16.0853976,-1.7512318,2.0862343,7.0052806,-2.2080412</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12Br1N3S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.4395585 -0.2268349 -0.4088137</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.73707625"
                        y3="0.98632756"
                        z3="2.17203253">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009378 0.000008564 0.000017058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031154 -0.000023825 -0.000010306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029531 0.000011771 0.000000914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024800 0.000123700 0.000019992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000039934 -0.000179932 0.000013794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006634 0.000018876 0.000000546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000067901 -0.000021968 0.000004991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000043871 0.000052585 -0.000042430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000065759 0.000036750 0.000002154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000039613 -0.000032652 0.000012914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004597 0.000026294 0.000008573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028091 -0.000009076 -0.000006740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000041235 -0.000003454 -0.000007452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005423 -0.000012227 -0.000023296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022716 0.000017332 0.000009641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008004 0.000006588 0.000016729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015130 -0.000009438 -0.000011098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008722 0.000000267 -0.000015489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003111 0.000009383 0.000005066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004847 -0.000002290 0.000000991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008547 -0.000018291 -0.000002291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001783 0.000005595 0.000001251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016263 -0.000003317 0.000009062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002874 0.000001430 0.000005204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010496 -0.000002753 -0.000013111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001150 -0.000002770 -0.000005835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006790 -0.000000894 0.000006691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010672 -0.000000655 -0.000002101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006202 0.000001874 0.000000920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000492 0.000002535 0.000003659</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.37292886"
                        y3="-2.69327767"
                        z3="-0.93149518"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.24952653"
                        y3="2.70280708"
                        z3="0.63927739"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.10475967"
                        y3="-0.66256793"
                        z3="-0.24876513"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.05857144"
                        y3="0.65234926"
                        z3="0.30113098"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01245173"
                        y3="0.00647537"
                        z3="-0.17637379"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.29788709"
                        y3="-1.50232895"
                        z3="-0.0374155"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.28058526"
                        y3="1.47558203"
                        z3="0.33161256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.57469831"
                        y3="-0.64951419"
                        z3="-0.17484081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.49084496"
                        y3="0.60632811"
                        z3="0.72544999"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.81331691"
                        y3="-1.11535211"
                        z3="-0.47267163"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.75382408"
                        y3="1.11970758"
                        z3="0.27364252"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.44549584"
                        y3="0.01159358"
                        z3="-0.30673243"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.23318141"
                        y3="0.41785288"
                        z3="0.79525514"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.04296631"
                        y3="-0.39020938"
                        z3="-1.52157532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.63240972"
                        y3="0.41842011"
                        z3="0.65100397"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.44937255"
                        y3="-0.38659031"
                        z3="-1.63096595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26059162"
                        y3="0.02074319"
                        z3="-0.54682153"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.24331052"
                        y3="-2.31181017"
                        z3="-0.7836869"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2413493"
                        y3="-1.96590561"
                        z3="0.968956"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0882486"
                        y3="2.28947203"
                        z3="1.04973924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.43510589"
                        y3="1.93447783"
                        z3="-0.66665103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.71015931"
                        y3="-0.34682167"
                        z3="-1.23088059"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.44275987"
                        y3="-1.2719582"
                        z3="0.10526294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.40405063"
                        y3="0.30376818"
                        z3="1.78660105"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.40643722"
                        y3="1.21597581"
                        z3="0.62861401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75928908"
                        y3="0.73206964"
                        z3="1.7273722"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.41720197"
                        y3="-0.70799436"
                        z3="-2.35899158"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.92200608"
                        y3="-0.69925301"
                        z3="-2.56738657"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.35052087"
                        y3="0.0288353"
                        z3="-0.63479757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.18249999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12BrN3S2/c13-9-4-3-5-10(8-9)16-11(17)14-6-1-2-7-15(14)12(16)18/h3-5,8H,1-2,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrS1S1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12BrN3S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.73708"
                        y3="0.98633"
                        z3="2.17203"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.37293"
                        y3="-2.69328"
                        z3="-0.9315"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.24953"
                        y3="2.70281"
                        z3="0.63928"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.10476"
                        y3="-0.66257"
                        z3="-0.24877"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.05857"
                        y3="0.65235"
                        z3="0.30113"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01245"
                        y3="0.00648"
                        z3="-0.17637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.29789"
                        y3="-1.50233"
                        z3="-0.03742"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.28059"
                        y3="1.47558"
                        z3="0.33161"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.5747"
                        y3="-0.64951"
                        z3="-0.17484"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.49085"
                        y3="0.60633"
                        z3="0.72545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.81332"
                        y3="-1.11535"
                        z3="-0.47267"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.75382"
                        y3="1.11971"
                        z3="0.27364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4455"
                        y3="0.01159"
                        z3="-0.30673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.23318"
                        y3="0.41785"
                        z3="0.79526"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.04297"
                        y3="-0.39021"
                        z3="-1.52158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.63241"
                        y3="0.41842"
                        z3="0.6510"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.44937"
                        y3="-0.38659"
                        z3="-1.63097"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26059"
                        y3="0.02074"
                        z3="-0.54682"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.24331"
                        y3="-2.31181"
                        z3="-0.78369"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.24135"
                        y3="-1.96591"
                        z3="0.96896"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.08825"
                        y3="2.28947"
                        z3="1.04974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.43511"
                        y3="1.93448"
                        z3="-0.66665"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.71016"
                        y3="-0.34682"
                        z3="-1.23088"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.44276"
                        y3="-1.27196"
                        z3="0.10526"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.40405"
                        y3="0.30377"
                        z3="1.7866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.40644"
                        y3="1.21598"
                        z3="0.62861"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75929"
                        y3="0.73207"
                        z3="1.72737"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4172"
                        y3="-0.70799"
                        z3="-2.35899"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.92201"
                        y3="-0.69925"
                        z3="-2.56739"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.35052"
                        y3="0.02884"
                        z3="-0.6348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 Br 1 N 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.18249999999983</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/C12H12BrN3S2/c13-9-4-3-5-10(8-9)16-11(17)14-6-1-2-7-15(14)12(16)18/h3-5,8H,1-2,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrS1S1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/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-29242.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=000187939-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000187939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">79 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">78.9183361 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000204 0.000051 0.022496 0.006554</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">-2.343941e-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">1497.8195687096</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">221</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">499</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">221</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.737076"
                                 y3="0.986328"
                                 z3="2.172033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.372929"
                                 y3="-2.693278"
                                 z3="-0.931495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.249527"
                                 y3="2.702807"
                                 z3="0.639277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.10476"
                                 y3="-0.662568"
                                 z3="-0.248765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.058571"
                                 y3="0.652349"
                                 z3="0.301131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.012452"
                                 y3="0.006475"
                                 z3="-0.176374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.297887"
                                 y3="-1.502329"
                                 z3="-0.037415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.280585"
                                 y3="1.475582"
                                 z3="0.331613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.574698"
                                 y3="-0.649514"
                                 z3="-0.174841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.490845"
                                 y3="0.606328"
                                 z3="0.72545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.813317"
                                 y3="-1.115352"
                                 z3="-0.472672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.753824"
                                 y3="1.119708"
                                 z3="0.273643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.445496"
                                 y3="0.011594"
                                 z3="-0.306732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.233181"
                                 y3="0.417853"
                                 z3="0.795255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.042966"
                                 y3="-0.390209"
                                 z3="-1.521575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.63241"
                                 y3="0.41842"
                                 z3="0.651004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.449373"
                                 y3="-0.38659"
                                 z3="-1.630966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.260592"
                                 y3="0.020743"
                                 z3="-0.546822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.243311"
                                 y3="-2.31181"
                                 z3="-0.783687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.241349"
                                 y3="-1.965906"
                                 z3="0.968956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.088249"
                                 y3="2.289472"
                                 z3="1.049739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.435106"
                                 y3="1.934478"
                                 z3="-0.666651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.710159"
                                 y3="-0.346822"
                                 z3="-1.230881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.44276"
                                 y3="-1.271958"
                                 z3="0.105263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.404051"
                                 y3="0.303768"
                                 z3="1.786601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.406437"
                                 y3="1.215976"
                                 z3="0.628614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.759289"
                                 y3="0.73207"
                                 z3="1.727372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.417202"
                                 y3="-0.707994"
                                 z3="-2.358992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.922006"
                                 y3="-0.699253"
                                 z3="-2.567387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.350521"
                                 y3="0.028835"
                                 z3="-0.634798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 Br 1 N 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18249999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrN3S2/c13-9-4-3-5-10(8-9)16-11(17)14-6-1-2-7-15(14)12(16)18/h3-5,8H,1-2,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrS1S1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 7.020223 0.000000 5.491981 5.621413 0.000000 7.442435 2.754840 3.944142 0.000000 7.056390 3.943853 2.755242 1.426017 0.000000 5.366302 2.829734 2.829156 2.221586 2.221329 0.000000 8.696879 3.282243 5.237707 1.474252 2.508616 3.640624 0.000000 8.240716 5.237299 3.284517 2.508204 1.473757 3.641486 3.000739 0.000000 9.741300 4.733324 5.532445 2.471078 2.872680 4.633818 1.541566 2.539145 0.000000 9.348344 5.530832 4.731958 2.872733 2.469437 4.631716 2.539989 1.541246 1.547480 0.000000 6.497568 1.701267 4.016544 1.386713 2.296562 1.424143 2.551918 3.667046 3.801802 4.233662 0.000000 5.811339 4.017001 1.701237 2.296616 1.386198 1.424423 3.666619 2.552357 4.234426 3.799081 2.357121 0.000000 4.234251 3.318634 3.318232 3.614163 3.613662 1.438970 4.986399 4.988646 6.057821 6.054688 2.529779 2.530170 0.000000 2.913447 4.410511 3.377748 4.590754 4.326463 2.458644 5.913810 5.633415 6.958992 6.727029 3.638613 3.112375 1.414167 0.000000 4.774497 3.389524 4.414924 4.347166 4.607797 2.467775 5.653694 5.937649 6.758284 6.980895 3.128000 3.650300 1.412183 2.461066 0.000000 1.963756 5.313164 4.504220 5.907050 5.706522 3.736087 7.224418 7.000650 8.317399 8.125769 4.835245 4.457943 2.421850 1.406645 2.810749 0.000000 4.243334 4.518856 5.327311 5.730186 5.928730 3.752701 7.022093 7.253395 8.159359 8.341801 4.476971 4.854208 2.434681 2.830689 1.410659 2.426712 0.000000 2.924306 5.383623 5.379728 6.408858 6.407010 4.264285 7.727215 7.730301 8.868481 8.862801 5.200073 5.198582 2.825330 2.463587 2.457008 1.409804 1.413989 0.000000 9.126915 2.899389 6.011152 2.074232 3.371450 4.042681 1.102343 3.948369 2.215065 3.514166 2.726374 4.369303 5.254579 6.319500 5.672896 7.535784 7.015438 7.861645 0.000000 8.591760 3.516905 5.554869 2.115034 2.949612 3.973574 1.109452 3.500226 2.195217 2.870004 2.949080 4.023960 5.244464 5.973521 6.050583 7.282490 7.349802 7.907179 1.786452 0.000000 8.012081 6.010495 2.897873 3.371632 2.073842 4.041012 3.950140 1.102323 3.513796 2.214817 4.368739 2.724007 5.252008 5.646710 6.334170 6.987638 7.555659 7.855037 4.955531 4.258897 0.000000 8.702969 5.555465 3.527562 2.947727 2.115492 3.980355 3.496628 1.109501 2.866629 2.194655 4.026521 2.955888 5.258070 6.047049 6.012016 7.347410 7.328937 7.930984 4.252228 4.233881 1.786708 0.000000 10.129529 4.940349 5.717951 2.802205 3.221230 4.851789 2.180383 2.793962 1.106884 2.187196 4.043624 4.479608 6.234950 7.273233 6.759518 8.586358 8.169432 9.004300 2.492550 3.101309 3.844719 2.673658 0.000000 10.630167 5.366396 6.561524 3.411588 3.897955 5.610085 2.161922 3.503600 1.104276 2.195161 4.668006 5.266359 7.018926 7.889970 7.711043 9.247374 9.103208 9.810776 2.590193 2.464496 4.372590 3.861057 1.782656 0.000000 9.174674 5.711416 4.932728 3.219202 2.798108 4.842226 2.795106 2.179980 2.187492 1.106850 4.473431 4.034719 6.219695 6.711828 7.279400 8.117107 8.592591 8.977806 3.846420 2.678029 2.493456 3.101051 3.101962 2.527593 0.000000 10.262833 6.561434 5.366982 3.898691 3.410737 5.610281 3.504106 2.162141 2.194854 1.104245 5.267321 4.667128 7.019572 7.683003 7.918128 9.073993 9.278970 9.811304 4.372526 3.863653 2.589157 2.465786 2.526829 2.542643 1.782648 0.000000 3.021520 4.832074 3.017134 4.558619 4.076343 2.683687 5.803623 5.282167 6.756225 6.331179 3.856354 2.929049 2.180626 1.091855 3.449006 2.183009 3.922527 3.454629 6.371548 5.732421 5.136469 5.844559 7.195070 7.649632 6.178488 7.265608 0.000000 5.867067 3.030457 4.837475 4.106012 4.583425 2.692139 5.315332 5.837513 6.377837 6.793103 2.949468 3.870997 2.174943 3.447119 1.092628 3.903336 2.182439 3.449621 5.174379 5.861713 6.395572 5.778544 6.240804 7.310929 7.217797 7.693471 4.346168 0.000000 5.095844 5.009865 6.265652 6.457497 6.769234 4.636767 7.692369 8.062966 8.827272 9.128164 5.194637 5.765714 3.427677 3.925228 2.172561 3.419225 1.094543 2.171570 7.558022 8.088497 8.435624 8.042166 8.742124 9.755506 9.449153 10.045017 5.017069 2.513473 0.000000 3.028433 6.344747 6.335135 7.497218 7.493956 5.357764 8.803198 8.804716 9.959000 9.951696 6.271232 6.267240 3.918819 3.451695 3.449912 2.181048 2.186159 1.093504 8.908127 8.965001 8.897246 8.989980 10.085322 10.896544 10.054374 10.895763 4.355609 4.357380 2.511109 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12BrN3S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.443275"
                                 y3="-0.800125"
                                 z3="-0.798396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.540109"
                                 y3="2.865498"
                                 z3="-0.584228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.476821"
                                 y3="-2.412028"
                                 z3="1.033617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.86251"
                                 y3="0.481527"
                                 z3="-0.18789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.55921"
                                 y3="-0.888224"
                                 z3="0.067677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.697027"
                                 y3="0.304801"
                                 z3="0.275679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.09784"
                                 y3="0.834627"
                                 z3="-0.91087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.645426"
                                 y3="-1.829015"
                                 z3="0.394797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.26249"
                                 y3="-0.05424"
                                 z3="-0.431359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.870136"
                                 y3="-1.54966"
                                 z3="-0.498223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.694987"
                                 y3="1.228656"
                                 z3="-0.147111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.230095"
                                 y3="-1.005406"
                                 z3="0.443533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.682131"
                                 y3="0.65058"
                                 z3="0.497031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.69043"
                                 y3="-0.104931"
                                 z3="-0.145157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.009076"
                                 y3="1.733888"
                                 z3="1.341903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.033601"
                                 y3="0.245194"
                                 z3="0.082775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.365579"
                                 y3="2.064765"
                                 z3="1.542857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.393978"
                                 y3="1.322274"
                                 z3="0.917985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.272813"
                                 y3="1.906225"
                                 z3="-0.720547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.929323"
                                 y3="0.707813"
                                 z3="-2.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.233352"
                                 y3="-2.841011"
                                 z3="0.249283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.90892"
                                 y3="-1.721824"
                                 z3="1.467213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.536737"
                                 y3="0.216579"
                                 z3="0.606253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.141192"
                                 y3="0.146507"
                                 z3="-1.069333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.642571"
                                 y3="-1.832832"
                                 z3="-1.543759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.705245"
                                 y3="-2.186372"
                                 z3="-0.156831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.425194"
                                 y3="-0.944096"
                                 z3="-0.791378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.215144"
                                 y3="2.31019"
                                 z3="1.822926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.629045"
                                 y3="2.904627"
                                 z3="2.193426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.445349"
                                 y3="1.575964"
                                 z3="1.079262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 Br 1 N 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18249999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrN3S2/c13-9-4-3-5-10(8-9)16-11(17)14-6-1-2-7-15(14)12(16)18/h3-5,8H,1-2,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrS1S1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5182145 0.1383079 0.1194843</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= 9730 NPrTT= 47675 LenC2= 8694 LenP2D= 27634.</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= 221 RedAO= T EigKep= 8.46D-04 NBF= 221</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221</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= 215 215 216 216 216 MxSgAt= 30 MxSgA2= 30.</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">-1436.99775533038</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.82899351301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168761817371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.09869946089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269705947879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.17010139720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071401936314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23510487129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065003474087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23911718486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004012313571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23983724652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000720061662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23997695293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139706408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23998854647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011593543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23999046679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001920314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23999077415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23999080011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23999080355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23999080426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23999080427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.23999080430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1437.23999080</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">1.423192221058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.372331483576e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.014079703004e+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=306535804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      168145 IEndB=      168145 NGot=   939524096 MDV=   638458706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   638458706 LenY=   638409424</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=  24531 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523571 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=306376877.</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= 24531 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 5.33D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 92 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 2.06D+02 3.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.33D+00 1.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 1.06D-03 2.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.36D-07 3.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 1.03D-11 2.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 1.69D-15 4.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 452 with 93 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 203.00 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">270.131 6.099 214.351 -6.997 2.113 124.528</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">441.280 31.435 467.844 -14.854 -2.101 227.334</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">PT2253.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T08:59:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.04568 -88.04560 -14.10539 -14.10532 -14.08775 -10.02609 -10.02585 -9.97034 -9.97022 -9.97013 -9.96720 -9.93538 -9.93520 -9.92767 -9.92570 -9.92354 -9.92250 -7.64751 -7.64740 -5.67180 -5.67170 -5.66302 -5.66291 -5.65840 -5.65830 -1.02940 -0.90572 -0.85021 -0.80709 -0.77571 -0.74898 -0.72611 -0.70779 -0.68629 -0.67906 -0.64855 -0.64688 -0.59955 -0.57994 -0.56348 -0.55347 -0.53719 -0.49688 -0.47903 -0.47616 -0.46236 -0.45295 -0.43606 -0.43320 -0.42020 -0.41668 -0.40064 -0.38531 -0.37359 -0.36137 -0.35313 -0.34397 -0.34272 -0.34079 -0.33763 -0.32996 -0.32518 -0.30368 -0.30168 -0.27690 -0.25363 -0.24478 -0.22444 -0.20536 -0.19721 -0.18914 -0.18848</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.06979 -0.06857 -0.05105 -0.04758 -0.03042 0.02201 0.04414 0.04900 0.05496 0.05769 0.06381 0.07225 0.07509 0.08129 0.09011 0.09409 0.10020 0.10463 0.10935 0.12615 0.13136 0.13492 0.13835 0.14515 0.15675 0.16234 0.16612 0.17090 0.17322 0.18269 0.19055 0.19506 0.20349 0.22620 0.23501 0.23580 0.23876 0.24597 0.25101 0.26237 0.27698 0.28223 0.28751 0.28975 0.30623 0.31851 0.32511 0.33471 0.33909 0.34610 0.35172 0.35345 0.36037 0.36720 0.37124 0.38269 0.38576 0.39312 0.39725 0.40421 0.41061 0.41811 0.43299 0.43502 0.43880 0.44419 0.45302 0.46169 0.46575 0.47776 0.49622 0.52436 0.52772 0.53154 0.54799 0.55447 0.58839 0.59387 0.59833 0.60590 0.62182 0.64167 0.66474 0.66986 0.67600 0.68395 0.70566 0.71062 0.74630 0.76584 0.79393 0.80574 0.81274 0.84672 0.85756 0.90818 0.91644 0.91848 0.94321 0.94753 0.95734 0.96103 0.98161 0.98563 1.00510 1.00940 1.03484 1.06368 1.08180 1.10414 1.13012 1.13490 1.15404 1.15888 1.18688 1.22573 1.23856 1.31598 1.33412 1.40573 1.43450 1.47028 1.49572 5.14118 5.14170 5.18980 5.20265 5.20708 5.20845 7.34981 7.52624 7.57943 22.27936 22.40016 22.42002 22.47052 22.51643 22.52628 22.53966 22.59272 22.62521 22.62718 22.66955 22.75931 31.41455 31.47848 31.49018 191.61761 191.79741</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br S S N N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.004325 0.054501 0.061908 -0.029389 -0.029372 -0.225991 -0.352789 -0.353555 -0.406817 -0.406397 -0.285811 -0.288691 0.499944 -0.288438 -0.343308 -0.172293 -0.195318 -0.211841 0.265555 0.240874 0.266202 0.240213 0.219777 0.231292 0.220495 0.231218 0.289799 0.272858 0.237518 0.253531</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br S S N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.004325 0.054501 0.061908 -0.029389 -0.029372 -0.225991 0.153639 0.152860 0.044253 0.045316 -0.285811 -0.288691 0.499944 0.001361 -0.070451 -0.172293 0.042200 0.041690</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">2.48229177e+00 -7.93219838e-02 3.28820604e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70131358e+02 6.09944255e+00 2.14351411e+02 -6.99680200e+00 2.11329867e+00 1.24528302e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5998 -2.4843 0.0010 0.0014 0.0023 3.4858 27.4486 35.6193 65.8399</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">27.3845 35.5986 65.8341 83.7196 86.3931 104.8370 160.6468 187.9445 195.4156 213.7488 226.5751 256.4420 264.0251 271.4613 311.9795 332.3547 397.5227 412.4713 437.5623 453.2865 500.1323 517.3660 530.7522 569.9340 633.1804 644.9603 659.7473 677.5346 688.6868 762.8147 787.5240 794.1710 821.2414 864.5525 883.2113 905.9573 911.6575 967.5685 976.3079 980.7763 982.5350 1018.0693 1067.0513 1080.2920 1089.7981 1103.8744 1117.9597 1144.3824 1173.7577 1179.1310 1184.5388 1251.1894 1252.6298 1258.1486 1276.1575 1290.1438 1332.8512 1334.6697 1347.8760 1352.0926 1357.4295 1377.3805 1392.4296 1399.4913 1423.5634 1460.9170 1463.4081 1468.4021 1476.3890 1481.1439 1578.7082 1601.2506 2973.2628 2973.8634 3002.2816 3004.5570 3069.3795 3074.4804 3082.4090 3084.8266 3150.0022 3173.0496 3184.3399 3188.4071</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">9.5082 6.3416 6.2549 5.2703 3.7050 6.9095 6.2895 5.3598 7.3620 4.5371 3.8832 4.7324 4.8333 7.1872 6.5184 1.9612 10.6095 5.3540 3.2520 2.9659 5.2257 3.8088 4.7763 11.2035 6.6462 4.9405 5.4322 5.6359 2.3411 2.8604 3.1612 2.3673 1.4529 2.4445 1.5013 1.4035 1.3754 2.2323 1.3788 3.4513 5.6713 6.0480 2.0564 1.5623 2.1613 2.4124 2.0382 3.0417 1.3663 1.0887 3.1795 1.3269 1.3526 3.1636 2.9318 1.5484 3.1377 1.3901 1.4239 1.4647 1.5590 9.2461 5.2871 4.8530 3.0325 1.0877 1.0918 2.7344 1.0856 1.0864 7.0727 6.6858 1.0685 1.0684 1.0652 1.0600 1.0985 1.0984 1.0956 1.0997 1.0878 1.0938 1.0972 1.0948</array>
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