<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277152</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</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="2.47855"
                        y3="3.02005"
                        z3="-0.60223"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.67672"
                        y3="-1.31273"
                        z3="-0.33124"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.42714"
                        y3="-3.61725"
                        z3="0.54565"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.32053"
                        y3="-3.43236"
                        z3="0.07486"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.05302"
                        y3="1.11755"
                        z3="-1.01644"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.74627"
                        y3="1.47943"
                        z3="1.09969"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.20006"
                        y3="2.34739"
                        z3="1.03543"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.35963"
                        y3="2.17317"
                        z3="2.16466"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.4357"
                        y3="-2.97957"
                        z3="0.23633"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.41673"
                        y3="1.05421"
                        z3="0.01373"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.08581"
                        y3="1.89564"
                        z3="1.22746"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.52592"
                        y3="-0.67611"
                        z3="-0.25484"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62056"
                        y3="-1.52875"
                        z3="0.03644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.71713"
                        y3="0.71007"
                        z3="-0.46339"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09166"
                        y3="0.36966"
                        z3="-0.06278"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.91981"
                        y3="-0.99118"
                        z3="0.13693"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.85805"
                        y3="-0.55788"
                        z3="-0.5257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.99934"
                        y3="1.20957"
                        z3="-0.36255"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.30839"
                        y3="0.33874"
                        z3="0.44246"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.59849"
                        y3="-0.89486"
                        z3="-1.66762"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.56319"
                        y3="0.92465"
                        z3="0.22539"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.84824"
                        y3="-0.2977"
                        z3="-1.84295"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.33666"
                        y3="0.6171"
                        z3="-0.90162"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.12447"
                        y3="1.3630"
                        z3="-0.70667"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.76471"
                        y3="-1.65838"
                        z3="0.37008"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.72481"
                        y3="0.57027"
                        z3="1.34103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.20201"
                        y3="-1.6204"
                        z3="-2.38275"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.31753"
                        y3="1.09052"
                        z3="-1.03584"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4515"
                        y3="-0.54618"
                        z3="-2.72021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <formula concise="C12H6BrN3O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">378.0482999999998</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/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/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-6537.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=000277152.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">000277152</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 5 6 7 8 9 10 11 12 12 13 14 14 15 15 16 17 17 19 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">18 12 17 9 9 10 10 11 11 13 15 21 13 14 16 18 24 16 18 25 19 20 21 26 22 27 23 23 29 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8881 1.3629 1.4153 1.2187 1.2144 1.2125 1.2119 1.2176 1.2177 1.4761 1.4934 1.49 1.4178 1.4148 1.4097 1.3798 1.0926 1.3861 1.4101 1.1015 1.3943 1.4021 1.4018 1.0962 1.3961 1.0932 1.4011 1.4005 1.0933 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">12 3 3 4 5 5 6 7 7 8 2 2 13 9 9 12 12 12 18 10 10 16 13 13 15 2 2 19 1 1 14 17 17 21 17 17 22 11 11 19 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">17 4 13 13 6 15 15 8 21 21 13 14 14 12 16 16 18 24 24 16 18 18 15 25 25 19 20 20 14 15 15 21 26 26 22 27 27 19 23 23 23 29 29 22 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">119.6764 125.853 116.5355 117.6108 126.892 116.4903 116.6157 125.6325 117.1745 117.1922 114.3242 124.658 121.0094 121.4807 118.7227 119.7965 118.0043 120.9463 121.0467 123.5492 115.1616 121.2888 118.5807 119.4102 122.0092 121.1416 115.1198 123.3338 125.0103 113.6733 121.3163 116.7687 122.2126 121.0125 118.178 120.0516 121.7617 118.8306 119.3664 121.8024 120.4738 119.8339 119.6922 119.4393 119.81 120.7502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">17 17 12 12 3 3 4 4 5 5 6 6 7 7 8 8 2 2 14 14 2 2 13 13 9 9 12 12 12 12 24 24 10 10 18 18 10 10 16 16 2 2 20 20 2 2 19 19 17 17 26 26 17 17 27 27 11 11 19 19 20 20 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">12 12 17 17 13 13 13 13 15 15 15 15 21 21 21 21 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">13 14 19 20 12 16 12 16 16 18 16 18 19 23 19 23 9 16 9 16 18 24 18 24 15 25 15 25 1 15 1 15 13 25 13 25 1 14 1 14 21 26 21 26 22 27 22 27 11 23 11 23 23 29 23 29 22 28 22 28 21 28 21 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">175.6986 -5.3479 -65.3346 121.7336 -176.5787 3.5674 3.7055 -176.1484 89.4052 -90.3627 -90.1146 90.1174 -177.2635 2.4619 3.0364 -177.2382 -0.0951 179.7573 -179.0908 0.7616 -179.4779 -0.0694 -0.5905 178.818 179.4474 -0.5454 -0.4091 179.5981 179.9789 0.0854 0.571 -179.3225 -179.844 0.1486 -0.0898 179.9028 0.1262 -179.969 -179.6476 0.2572 -172.9826 6.1213 -0.646 178.458 172.9399 -6.0058 0.1817 -178.764 -179.6639 0.6177 1.2207 -178.4976 0.3349 -179.5797 179.2616 -0.6531 -179.8549 -0.0971 -0.138 179.6199 -0.3559 179.8886 179.5589 -0.1966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 11175 NPrTT= 58797 LenC2= 9364 LenP2D= 30262.</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= 243 RedAO= T EigKep= 3.05D-04 NBF= 243</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243</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 26 out of a maximum of 150</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="81">0.00180 0.00273 0.00420 0.00504 0.01560 0.01616 0.01670 0.01872 0.01974 0.02046 0.02069 0.02080 0.02090 0.02094 0.02102 0.02112 0.02114 0.02121 0.02135 0.02177 0.02199 0.02225 0.02747 0.08997 0.09285 0.10146 0.15701 0.15823 0.15957 0.15996 0.16009 0.16044 0.19132 0.20222 0.22022 0.22753 0.23133 0.23635 0.23874 0.24221 0.24885 0.24970 0.25007 0.25017 0.25048 0.25265 0.25976 0.26724 0.27821 0.30304 0.32421 0.33552 0.33978 0.34146 0.34367 0.34440 0.34455 0.34922 0.35132 0.38684 0.39660 0.41560 0.41921 0.42425 0.43068 0.45230 0.45400 0.45709 0.46622 0.46795 0.47474 0.49438 0.53000 0.55558 0.57351 0.66789 0.95949 0.96448 0.97475 0.98394 0.98740</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.34013676D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00219330 0.00000631 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.66036 2.62392 2.69331 2.44279 2.43013 2.44074 2.42952 2.43474 2.43762 2.80365 2.80853 2.81698 2.69619 2.67495 2.65107 2.66014 2.06478 2.65925 2.68710 2.06636 2.66057 2.66685 2.66453 2.06637 2.66842 2.06625 2.66580 2.66718 2.06713 2.06469 2.12914 2.17633 2.03640 2.07014 2.17780 2.03772 2.06738 2.17332 2.05500 2.05485 2.07173 2.14122 2.06977 2.14552 2.04146 2.09621 2.12075 2.08299 2.07929 2.02377 2.16612 2.09330 2.10775 2.08834 2.08708 2.12745 2.02106 2.12899 2.03494 2.16890 2.07803 2.04431 2.14858 2.09010 2.07888 2.07887 2.12537 2.06008 2.07868 2.14440 2.10591 2.08662 2.09065 2.06367 2.08743 2.13207 2.81514 -0.35953 -0.86873 2.38516 -2.68000 0.46143 0.48719 -2.65456 0.49388 -2.64763 -2.62306 0.51862 -3.12316 0.01149 0.02138 -3.12715 -0.00045 3.14131 -3.11034 0.03142 -3.13410 -0.01162 -0.02554 3.09693 3.13128 -0.01433 -0.01047 3.12710 3.08749 -0.00145 -0.03502 -3.12396 3.12455 -0.01302 -0.01712 3.12849 0.07988 -3.11868 -3.06162 0.02300 -3.04490 0.07592 -0.02254 3.09829 3.04625 -0.08262 0.01706 -3.11181 -3.13651 0.01230 0.02512 -3.10926 -0.00050 -3.14132 3.12801 -0.01280 -3.13107 0.00406 0.00323 3.13836 -0.00927 3.13896 3.13154 -0.00341</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00004 -0.00007 0.00002 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00007 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="140">0.00003 -0.00013 -0.00003 -0.00001 -0.00008 0.00000 0.00005 -0.00006 -0.00006 -0.00001 -0.00013 -0.00010 0.00013 -0.00008 0.00002 -0.00002 0.00000 0.00010 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00014 0.00001 0.00012 -0.00012 0.00010 0.00003 0.00002 -0.00002 0.00000 -0.00007 0.00001 0.00006 0.00019 -0.00006 -0.00012 0.00001 0.00007 -0.00008 0.00001 0.00010 -0.00011 0.00011 0.00000 -0.00011 -0.00004 0.00003 0.00001 -0.00005 0.00000 0.00005 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00237 0.00260 -0.00183 -0.00177 -0.00173 -0.00149 -0.00145 -0.00121 -0.00043 -0.00068 -0.00038 -0.00063 0.00016 0.00016 -0.00007 -0.00006 0.00061 0.00036 0.00039 0.00014 -0.00022 -0.00032 0.00001 -0.00009 -0.00038 -0.00032 -0.00014 -0.00008 -0.00024 -0.00015 -0.00015 -0.00006 -0.00024 -0.00030 0.00000 -0.00006 0.00050 0.00040 0.00025 0.00015 0.00009 0.00004 0.00003 -0.00001 -0.00008 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00008 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00008 -0.00005 0.00006 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00000 0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00011 -0.00007 0.00000 0.00000 0.00001 -0.00006 0.00004 0.00002 -0.00003 0.00009 -0.00004 -0.00008 0.00014 -0.00005 0.00005 0.00000 -0.00004 0.00004 0.00005 -0.00009 0.00013 -0.00007 -0.00006 -0.00021 0.00018 0.00003 -0.00011 0.00011 0.00000 0.00005 -0.00008 0.00002 -0.00004 0.00002 0.00002 0.00005 0.00005 -0.00010 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00099 0.00171 -0.00202 -0.00199 0.00044 0.00025 0.00026 0.00007 -0.00078 -0.00064 -0.00085 -0.00070 -0.00022 -0.00023 -0.00010 -0.00010 0.00041 0.00061 -0.00028 -0.00008 -0.00065 -0.00046 0.00007 0.00026 0.00025 0.00015 0.00006 -0.00004 0.00001 -0.00004 -0.00018 -0.00023 0.00011 0.00021 -0.00003 0.00007 -0.00018 -0.00013 -0.00003 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00012 -0.00018 0.00004 0.00004 -0.00006 0.00002 0.00007 -0.00003 -0.00004 -0.00005 -0.00018 -0.00010 0.00017 -0.00006 -0.00001 0.00001 0.00000 0.00009 0.00006 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00017 0.00012 0.00005 -0.00013 0.00009 0.00003 -0.00003 0.00002 0.00001 -0.00010 0.00010 0.00002 0.00010 0.00008 -0.00018 0.00006 0.00007 -0.00012 0.00005 0.00015 -0.00020 0.00024 -0.00007 -0.00017 -0.00025 0.00021 0.00004 -0.00016 0.00011 0.00005 0.00003 -0.00009 0.00006 -0.00001 0.00002 -0.00001 0.00006 0.00004 -0.00010 -0.00003 0.00000 0.00003 0.00008 -0.00009 0.00002 0.00337 0.00431 -0.00385 -0.00377 -0.00129 -0.00124 -0.00119 -0.00114 -0.00121 -0.00131 -0.00123 -0.00133 -0.00007 -0.00007 -0.00016 -0.00017 0.00102 0.00097 0.00011 0.00006 -0.00087 -0.00077 0.00007 0.00017 -0.00013 -0.00017 -0.00008 -0.00012 -0.00023 -0.00019 -0.00033 -0.00029 -0.00013 -0.00009 -0.00003 0.00000 0.00032 0.00027 0.00022 0.00017 0.00010 0.00008 0.00003 0.00001 -0.00013 -0.00005 -0.00002 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.66047 2.62374 2.69335 2.44283 2.43007 2.44076 2.42959 2.43471 2.43758 2.80360 2.80835 2.81688 2.69636 2.67489 2.65106 2.66015 2.06477 2.65933 2.68715 2.06635 2.66053 2.66684 2.66456 2.06637 2.66846 2.06626 2.66586 2.66716 2.06713 2.06470 2.12915 2.17616 2.03653 2.07019 2.17767 2.03782 2.06741 2.17329 2.05502 2.05487 2.07164 2.14132 2.06979 2.14562 2.04154 2.09603 2.12081 2.08306 2.07916 2.02382 2.16627 2.09310 2.10799 2.08828 2.08691 2.12720 2.02126 2.12903 2.03478 2.16901 2.07809 2.04435 2.14849 2.09016 2.07887 2.07889 2.12536 2.06014 2.07871 2.14431 2.10587 2.08663 2.09069 2.06374 2.08733 2.13209 2.81851 -0.35521 -0.87258 2.38139 -2.68129 0.46019 0.48600 -2.65571 0.49266 -2.64895 -2.62429 0.51729 -3.12323 0.01142 0.02122 -3.12732 0.00057 -3.14091 -3.11023 0.03148 -3.13497 -0.01240 -0.02547 3.09710 3.13115 -0.01450 -0.01055 3.12699 3.08726 -0.00164 -0.03535 -3.12425 3.12442 -0.01312 -0.01715 3.12849 0.08021 -3.11841 -3.06140 0.02317 -3.04480 0.07601 -0.02251 3.09829 3.04612 -0.08267 0.01704 -3.11176 -3.13653 0.01229 0.02512 -3.10924 -0.00050 -3.14130 3.12794 -0.01286 -3.13107 0.00406 0.00322 3.13835 -0.00925 3.13898 3.13154 -0.00341</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">0.000074 0.000019 0.008065 0.002193</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">-1.927840e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 5 6 7 8 9 10 11 12 12 13 14 14 15 15 16 17 17 19 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">18 12 17 9 9 10 10 11 11 13 15 21 13 14 16 18 24 16 18 25 19 20 21 26 22 27 23 23 29 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.937 1.3885 1.4252 1.2927 1.286 1.2916 1.2856 1.2884 1.2899 1.4836 1.4862 1.4907 1.4268 1.4155 1.4029 1.4077 1.0926 1.4072 1.4219 1.0935 1.4079 1.4112 1.41 1.0935 1.4121 1.0934 1.4107 1.4114 1.0939 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">12 3 3 4 5 5 6 7 7 8 2 2 13 9 9 12 12 12 18 10 10 16 13 13 15 2 2 19 1 1 14 17 17 21 17 17 22 11 11 19 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">17 4 13 13 6 15 15 8 21 21 13 14 14 12 16 16 18 24 24 16 18 18 15 25 25 19 20 20 14 15 15 21 26 26 22 27 27 19 23 23 23 29 29 22 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">121.9906 124.6946 116.6773 118.6101 124.7785 116.7528 118.452 124.5222 117.7431 117.7345 118.7016 122.683 118.589 122.9291 116.967 120.1039 121.51 119.3468 119.1343 115.9534 124.1094 119.9373 120.7654 119.6532 119.581 121.8939 115.7981 121.9822 116.5936 124.2687 119.0626 117.1306 123.1048 119.7541 119.1111 119.1102 121.7745 118.034 119.0995 122.8653 120.6595 119.5548 119.7857 118.2394 119.6007 122.1589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">17 17 12 12 3 3 4 4 5 5 6 6 7 7 8 8 2 2 14 14 2 2 13 13 9 9 12 12 12 12 24 24 10 10 18 18 10 10 16 16 2 2 20 20 2 2 19 19 17 17 26 26 17 17 27 27 11 11 19 19 20 20 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">12 12 17 17 13 13 13 13 15 15 15 15 21 21 21 21 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">13 14 19 20 12 16 12 16 16 18 16 18 19 23 19 23 9 16 9 16 18 24 18 24 15 25 15 25 1 15 1 15 13 25 13 25 1 14 1 14 21 26 21 26 22 27 22 27 11 23 11 23 23 29 23 29 22 28 22 28 21 28 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">161.2957 -20.5994 -49.7744 136.6597 -153.5528 26.4379 27.9139 -152.0954 28.2971 -151.6981 -150.2903 29.7146 -178.9441 0.6583 1.2252 -179.1724 -0.0259 -180.0164 -178.2094 1.8001 -179.5704 -0.6661 -1.4635 177.4408 179.4092 -0.8212 -0.5998 179.1698 176.9003 -0.0832 -2.0063 -178.9898 179.0235 -0.7462 -0.9812 179.2491 4.577 -178.6872 -175.4179 1.3178 -174.4601 4.3502 -1.2914 177.5188 174.5372 -4.7337 0.9776 -178.2933 -179.7089 0.7047 1.4391 -178.1473 -0.0288 -179.9842 179.2219 -0.7335 -179.3969 0.2326 0.1853 179.8148 -0.5312 179.8493 179.4241</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.478546"
                                 y3="3.020053"
                                 z3="-0.602228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.676716"
                                 y3="-1.312725"
                                 z3="-0.331237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.427144"
                                 y3="-3.617245"
                                 z3="0.545653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.320533"
                                 y3="-3.432364"
                                 z3="0.074863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.053015"
                                 y3="1.117554"
                                 z3="-1.016438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.746265"
                                 y3="1.479433"
                                 z3="1.099691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.200056"
                                 y3="2.347385"
                                 z3="1.035434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.359635"
                                 y3="2.173173"
                                 z3="2.164655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.435699"
                                 y3="-2.979568"
                                 z3="0.236326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.416726"
                                 y3="1.054212"
                                 z3="0.013729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.085814"
                                 y3="1.895642"
                                 z3="1.22746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.525918"
                                 y3="-0.676107"
                                 z3="-0.254842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.620555"
                                 y3="-1.528747"
                                 z3="0.036438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.717131"
                                 y3="0.710066"
                                 z3="-0.463387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.091664"
                                 y3="0.369662"
                                 z3="-0.062778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.919808"
                                 y3="-0.991181"
                                 z3="0.136929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.858046"
                                 y3="-0.557875"
                                 z3="-0.525699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.99934"
                                 y3="1.209573"
                                 z3="-0.362547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.308394"
                                 y3="0.338736"
                                 z3="0.44246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.598493"
                                 y3="-0.894862"
                                 z3="-1.667618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.563193"
                                 y3="0.92465"
                                 z3="0.225388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.848239"
                                 y3="-0.297699"
                                 z3="-1.84295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.336663"
                                 y3="0.617101"
                                 z3="-0.901624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.124466"
                                 y3="1.362999"
                                 z3="-0.706669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.764712"
                                 y3="-1.658382"
                                 z3="0.370075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.724806"
                                 y3="0.570266"
                                 z3="1.341025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.202007"
                                 y3="-1.620397"
                                 z3="-2.382754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.31753"
                                 y3="1.090524"
                                 z3="-1.035841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.451496"
                                 y3="-0.546177"
                                 z3="-2.720213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H6BrN3O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">378.0482999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2756225 0.1314554 0.0989650</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="243">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="243">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="243">1.21643 0.80055 1.35832 0.95472 1.35584 0.45734 0.16184 0.50477 0.02571 0.01240 0.01611 1.13228 0.85929 0.94601 0.90796 0.97532 1.19304 1.29163 0.14341 0.34467 0.44697 1.13259 0.85893 0.98184 0.90540 1.06120 1.24352 1.04765 0.24768 0.35476 0.34381 1.13262 0.85886 0.98681 0.90464 0.98204 1.31674 1.04724 0.18760 0.37590 0.34673 1.13264 0.85885 0.98944 0.89721 1.18757 1.11412 1.03547 0.32814 0.35694 0.21899 1.13264 0.85885 0.98961 0.89727 1.27656 1.06056 0.99996 0.38408 0.32225 0.19538 1.13261 0.85891 0.98372 0.90737 0.94572 1.12794 1.27392 0.19249 0.34693 0.39981 1.13260 0.85892 0.98338 0.90628 1.16307 1.16595 1.01991 0.32167 0.37040 0.24875 1.15947 0.83054 0.90001 0.54908 0.97643 1.01970 0.99652 0.05889 0.19969 0.27887 1.15948 0.83058 0.89553 0.58686 1.01875 0.99834 0.96947 0.22132 0.27886 0.08531 1.15949 0.83052 0.90154 0.55815 0.97853 1.00480 1.00102 0.09978 0.24776 0.18169 1.17440 0.81389 0.77986 0.28430 0.80441 0.93226 0.81959 -0.06962 0.07140 0.15809 1.17426 0.81389 0.75506 0.40373 0.93428 0.79621 0.87959 -0.15598 -0.02060 0.21544 1.17424 0.81405 0.74808 0.51179 0.93953 0.90434 0.82265 0.10867 0.01953 0.21943 1.17428 0.81388 0.76265 0.29248 0.80647 0.91987 0.87935 -0.10634 -0.33180 0.15408 1.17433 0.81400 0.75273 0.59066 0.94419 0.92651 0.76135 0.17738 0.15362 0.19681 1.17440 0.81394 0.77431 0.31470 0.78520 0.84008 0.92919 -0.00169 0.07409 -0.10026 1.17442 0.81387 0.74014 0.75979 0.94653 0.81434 0.81400 0.18556 -0.06102 0.27558 1.17429 0.81400 0.74992 0.56079 0.89757 0.83972 0.91303 0.13925 0.19123 0.21192 1.17437 0.81404 0.75695 0.56004 0.89493 0.84729 0.88319 0.08531 0.20192 0.16138 1.17438 0.81391 0.76934 0.36445 0.91028 0.81808 0.85320 -0.13520 0.11255 -0.05026 1.17439 0.81411 0.75817 0.52134 0.89623 0.82256 0.90045 0.02977 0.10061 0.13082 1.17436 0.81404 0.75426 0.57611 0.92565 0.83325 0.86665 0.16701 0.16330 0.10589 0.50570 0.19709 0.49660 0.19001 0.50103 0.17690 0.50844 0.21150 0.50422 0.20421 0.51305 0.23487</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1198 0.2072 -4.1175</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1701</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.2818 -159.8123 -139.1660</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3267 14.8886 -3.1550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1951 -7.7256 12.9207 6.3267 14.8886 -3.1550</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-142.9589 -25.7361 13.6467 -8.2883 -123.2505 -52.7646 -42.3192 -62.8003 -20.6742 17.7917</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8803.6414 -3258.9625 -799.5970 173.0305 432.9036 359.3216 -82.9019 158.5144 -76.4095 -2081.5553 -1518.7530 -659.8707 -123.3563 52.9119 88.9470</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.163542"
                                 y3="3.169136"
                                 z3="-0.840391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.679796"
                                 y3="-1.311091"
                                 z3="-0.682935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.378396"
                                 y3="-3.500033"
                                 z3="0.990214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.672867"
                                 y3="-3.624602"
                                 z3="-0.523974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.433263"
                                 y3="0.157003"
                                 z3="0.150916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.572218"
                                 y3="2.191031"
                                 z3="0.731214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.087636"
                                 y3="2.398786"
                                 z3="1.263441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.034768"
                                 y3="2.147559"
                                 z3="2.227957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.547316"
                                 y3="-2.969545"
                                 z3="0.154222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.452519"
                                 y3="0.982226"
                                 z3="0.310086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.908155"
                                 y3="1.883004"
                                 z3="1.316295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.545706"
                                 y3="-0.698088"
                                 z3="-0.458522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.649293"
                                 y3="-1.503107"
                                 z3="-0.046578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.755526"
                                 y3="0.687329"
                                 z3="-0.659282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.090569"
                                 y3="0.468571"
                                 z3="0.009975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.900874"
                                 y3="-0.914383"
                                 z3="0.18802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.899224"
                                 y3="-0.5738"
                                 z3="-0.709543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.011253"
                                 y3="1.281723"
                                 z3="-0.432519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.243753"
                                 y3="0.331213"
                                 z3="0.312453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.79803"
                                 y3="-0.910459"
                                 z3="-1.744143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.524852"
                                 y3="0.916653"
                                 z3="0.247941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.074599"
                                 y3="-0.30737"
                                 z3="-1.768439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.451624"
                                 y3="0.619828"
                                 z3="-0.773335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.070286"
                                 y3="1.307942"
                                 z3="-1.015262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.738153"
                                 y3="-1.536185"
                                 z3="0.516654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.57687"
                                 y3="0.575165"
                                 z3="1.143986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.491579"
                                 y3="-1.640277"
                                 z3="-2.498471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.431702"
                                 y3="1.102719"
                                 z3="-0.769761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.777118"
                                 y3="-0.563244"
                                 z3="-2.566918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H6BrN3O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">378.0482999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.308653 0.000000 6.919183 4.116241 0.000000 6.962550 2.684642 2.284101 0.000000 4.554856 6.341933 4.838445 6.116976 0.000000 3.037821 6.469029 6.104765 7.113511 2.283728 0.000000 7.589408 6.081169 9.519052 8.524051 10.814463 9.676736 0.000000 6.122157 5.097200 7.920206 7.391721 8.943376 7.752959 2.282033 0.000000 6.249191 2.900230 1.292670 1.285968 4.987574 6.009534 8.606505 7.175000 0.000000 3.368321 5.708419 4.985500 6.017000 1.291583 1.285647 9.691753 7.816374 4.907238 0.000000 6.570459 4.962002 8.282762 7.396356 9.570752 8.506112 1.288409 1.289932 7.393227 8.469046 0.000000 4.209351 1.388521 3.648080 2.930007 4.999081 5.096595 6.655098 5.304213 2.556989 4.321735 5.445080 0.000000 4.767016 2.422081 2.365215 2.383707 4.136835 4.774423 7.894753 6.359347 1.483630 3.763266 6.648940 1.426764 0.000000 2.859138 2.460567 4.784198 4.314846 4.776913 4.331483 6.385020 4.983448 3.829027 3.833327 5.204082 1.415525 2.443816 0.000000 2.979187 4.226461 4.149443 4.783770 2.367521 2.383766 8.495878 6.727422 3.771349 1.486208 7.258735 2.838469 2.442947 2.438890 0.000000 4.275093 3.706365 2.757188 3.579978 2.749953 3.568200 8.714924 6.983457 2.461086 2.453493 7.447231 2.451859 1.402885 2.808188 1.407212 0.000000 5.525645 1.425240 5.454361 3.994681 7.418883 7.183289 4.784862 4.162231 4.285361 6.618572 3.765065 2.460923 3.727614 2.939501 5.148036 4.895156 0.000000 1.936977 3.745282 5.002415 5.086420 3.649048 2.956292 7.383653 5.769761 4.316570 2.569230 6.201555 2.463362 2.834651 1.407684 1.421950 2.449363 4.337226 0.000000 5.367224 2.476675 6.041694 4.985454 7.680691 7.077552 3.642377 2.755717 5.029139 6.727843 2.487165 3.071635 4.318499 3.172816 5.344656 5.294731 1.407915 4.423067 0.000000 6.486682 2.402827 6.401405 4.571926 8.513807 8.370615 5.023839 5.018476 5.169686 7.769978 4.289766 3.588662 4.797044 4.044454 6.297162 6.017538 1.411236 5.445660 2.465474 0.000000 6.214175 3.731450 7.409887 6.232150 8.990791 8.210977 2.381228 2.382389 6.390478 7.977883 1.490682 4.435756 5.719594 4.381470 6.634848 6.681784 2.404349 5.589701 1.410007 2.799109 0.000000 7.201512 3.702764 7.710020 5.923779 9.710768 9.341185 4.188296 4.804072 6.510740 8.871024 3.786955 4.818274 6.095698 5.054677 7.423239 7.270036 2.434030 6.430201 2.844275 1.412068 2.422033 0.000000 7.089702 4.238313 8.168999 6.658662 9.938784 9.282353 2.778067 3.653655 7.052038 8.977131 2.501504 5.177772 6.500478 5.208836 7.584268 7.572135 2.818433 6.505615 2.477283 2.453288 1.410679 1.411409 0.000000 2.912835 2.709479 5.756266 5.012348 5.742272 5.038142 5.617493 4.473431 4.720299 4.724235 4.527262 2.171074 3.434719 1.092633 3.427340 3.900565 2.641861 2.161730 2.727780 3.590704 3.699030 4.383040 4.441638 0.000000 5.144027 4.583444 2.435138 3.852321 2.423644 3.825421 9.692070 7.897530 2.643036 2.625906 8.414054 3.441670 2.163715 3.901654 2.166826 1.093469 5.848911 3.438563 6.269933 6.944380 7.670715 8.232298 8.566499 4.993999 0.000000 4.965593 2.774950 5.681111 5.047916 7.092462 6.371240 3.957946 2.402682 4.827540 6.100379 2.678623 2.948650 4.018058 2.950327 4.804408 4.814854 2.204451 3.982364 1.093477 3.469813 2.171208 3.936971 3.455767 2.732968 5.753331 0.000000 6.895638 2.585941 6.272661 4.224914 8.547081 8.660659 6.099633 6.081273 5.011627 7.936372 5.382623 3.778123 4.814292 4.398187 6.473014 6.068171 2.165299 5.751672 3.442308 1.093415 3.892085 2.194434 3.453396 4.093234 6.921804 4.360318 0.000000 7.871644 5.330536 9.234742 7.724877 10.944838 10.174270 2.435586 3.977850 8.132882 9.943762 2.698456 6.250534 7.579829 6.202140 8.581330 8.626578 3.910593 7.452740 3.453900 3.455219 2.169427 2.197143 1.092588 5.370956 9.628339 4.335950 4.376847 0.000000 8.067484 4.571292 8.513478 6.576311 10.590432 10.289499 4.851978 5.777116 7.293377 9.790394 4.671035 5.726777 6.966650 5.984409 8.342992 8.164835 3.425234 7.351295 3.938118 2.171246 3.417850 1.093879 2.173142 5.297475 9.108505 5.030742 2.527523 2.536471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2559526 0.1330408 0.0988336</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= 233 233 233 233 234 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 11175 NPrTT= 58797 LenC2= 9343 LenP2D= 30040.</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= 243 RedAO= T EigKep= 2.97D-04 NBF= 243</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243</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= 234 234 234 234 234 MxSgAt= 29 MxSgA2= 29.</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">-1162.69995752726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1162.62134817398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078609353280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.29304521491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.671697040938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.30051143271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007466217793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.32783385401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027322421308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36247073625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034636882232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36383097632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001360240075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36391473434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083758019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36397033131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055596970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398883128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018499967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398944141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398950277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398956753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398957418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398957453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398957458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.36398957457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1163.36398957</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151571926905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.320495888787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.203960693115e+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=446919422.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      198671 IEndB=      198671 NGot=   939524096 MDV=   499867945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   499867945 LenY=   499808455</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=  29646 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.22740491e+00 8.14993552e-02 -1.61995966e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">35 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013095180 0.029904064 -0.007108741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020615299 0.009786506 -0.004319541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083215924 -0.052468000 0.025930304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085917042 -0.048681997 -0.010960150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053902308 0.004082028 -0.087064709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027928649 0.034957768 0.092621240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.088766582 0.035455601 -0.015995833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059325086 0.021260915 0.075069208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009199092 0.073267599 -0.009939379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061266521 -0.050857628 -0.000535158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024744388 -0.047629313 -0.049579152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010045970 -0.005457847 0.003249624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011173457 0.018032258 -0.000802592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012971251 -0.002777185 -0.001926450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008931284 0.000824404 -0.001290612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008397944 -0.010336096 0.002693746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002716938 -0.008988431 -0.003679993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017544710 -0.003131520 0.002956196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389714 0.004387454 0.008392371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002849913 -0.003853231 -0.003085026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002836128 -0.005028066 -0.005515354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007656020 -0.000779042 -0.008714146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014194613 0.007522041 -0.000952561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000677518 -0.000597951 0.000154660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004535729 0.002048044 -0.001041707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001988432 -0.000213336 -0.000881994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000851484 -0.000253264 0.001097318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002580405 -0.000576319 0.001635877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441677 0.000100545 -0.000407447</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092621240</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030566803</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">-1163.42097474430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101884151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044097203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101604796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002793542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101914677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003098806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101927579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101935835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101936281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101936399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101936406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101936408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101936409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1163.42101936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.149713025035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.257447397033e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.173785939517e+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=446919422.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      198671 IEndB=      198671 NGot=   939524096 MDV=   499867945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   499867945 LenY=   499808455</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=  29646 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="243">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243</array>
                     <array dataType="xsd:string" dictRef="x:label" size="243">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="243">-18.872631 -18.827831 -18.827341 -18.827065 -18.826136 -18.825026 -18.824047 -14.239135 -14.239023 -14.237948 -10.056532 -10.034896 -10.033139 -10.021249 -10.020522 -10.011687 -9.987596 -9.983206 -9.976119 -9.970664 -9.969438 -9.969055 -1.137485 -1.137200 -1.136351 -1.059466 -0.982494 -0.982237 -0.980347 -0.878748 -0.853915 -0.818859 -0.791992 -0.773945 -0.762535 -0.745776 -0.693677 -0.682883 -0.672563 -0.635202 -0.613173 -0.586130 -0.563142 -0.546683 -0.527426 -0.522228 -0.513177 -0.495837 -0.495470 -0.493612 -0.491135 -0.489121 -0.485286 -0.465138 -0.461011 -0.458548 -0.455765 -0.448116 -0.434292 -0.425761 -0.414150 -0.398595 -0.394276 -0.381850 -0.371215 -0.362716 -0.331348 -0.306030 -0.300916 -0.295046 -0.292228 -0.290433 -0.288393 -0.282923 -0.282158 -0.276915 -0.275727 -0.267798 -0.264547 -0.257191 -0.255109 -0.166145 -0.163525 -0.160071 -0.108421 -0.097557 -0.090360 -0.084890 -0.077540 -0.008736 0.016122 0.023262 0.027126 0.034307 0.038341 0.040689 0.047477 0.061262 0.080709 0.092959 0.100124 0.108790 0.111717 0.117700 0.125401 0.127829 0.131287 0.136242 0.159663 0.163047 0.169798 0.178260 0.189012 0.195263 0.196856 0.209782 0.218107 0.231915 0.235099 0.252961 0.256992 0.271831 0.275620 0.278930 0.283060 0.296430 0.300657 0.301866 0.304231 0.309392 0.313584 0.318177 0.323067 0.331485 0.332330 0.337086 0.343701 0.353331 0.355902 0.359154 0.363974 0.374554 0.382908 0.385324 0.406160 0.420666 0.429525 0.433550 0.439362 0.453041 0.463208 0.468395 0.480466 0.491339 0.497858 0.506694 0.511704 0.515195 0.522599 0.534461 0.535485 0.542632 0.559648 0.560492 0.563149 0.580123 0.585920 0.596641 0.605306 0.627222 0.632745 0.641140 0.647559 0.655312 0.668837 0.677543 0.683142 0.706881 0.711837 0.720518 0.730632 0.743198 0.759179 0.778514 0.780683 0.798003 0.823651 0.838273 0.854155 0.867129 0.884541 0.895769 0.909206 0.923484 0.928683 0.953794 0.962440 0.982671 1.010239 1.016347 1.034278 1.059047 1.079427 1.123344 1.184790 1.216918 1.238478 1.276208 1.295409 1.333578 1.350946 1.357992 1.411903 1.523580 1.528837 1.545521 1.694420 1.696185 1.717764 1.778270 7.953732 22.179700 22.233675 22.466397 22.475777 22.502860 22.537769 22.581473 22.598852 22.617643 22.642581 22.708830 22.715646 31.296709 31.315511 31.319369 41.422670 41.425097 41.428885 41.505904 41.518583 41.524470 41.532816</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.149713025035D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9111.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T22:38:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O O O O O O N N N C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.135965 -0.240574 -0.177374 -0.139187 -0.119372 -0.117156 -0.169421 -0.170934 0.030797 -0.044513 0.036717 0.231423 0.204115 -0.262318 0.635067 -0.491584 0.396038 -0.463198 -0.491729 -0.379412 0.369272 -0.148467 -0.380527 0.297207 0.313392 0.322064 0.280064 0.291567 0.252077</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="243">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="243">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="243">1.21819 0.79605 1.39364 0.91175 1.33496 0.49724 0.15865 0.49694 0.02472 0.00871 0.01661 1.13227 0.85936 0.94306 0.90855 0.96332 1.19792 1.28877 0.15335 0.35259 0.44681 1.13278 0.85880 0.99371 0.93185 1.01445 1.28763 0.97755 0.29635 0.40299 0.28929 1.13279 0.85876 0.99660 0.92872 0.98786 1.24581 1.04232 0.27569 0.37085 0.32310 1.13278 0.85879 0.99402 0.93129 1.08155 1.12801 1.07010 0.29264 0.32504 0.36883 1.13279 0.85876 0.99533 0.93525 1.37132 0.89772 1.00759 0.44210 0.18878 0.33574 1.13277 0.85880 0.99335 0.93130 0.90896 1.10496 1.26840 0.21060 0.35887 0.42169 1.13277 0.85881 0.99290 0.93114 1.09588 1.16309 1.02427 0.31232 0.39149 0.29078 1.15965 0.83050 0.89286 0.64605 0.96128 0.99072 0.96024 0.17685 0.18067 0.18847 1.15965 0.83050 0.89260 0.64675 0.98644 0.95489 0.97131 0.16349 0.09715 0.29215 1.15967 0.83046 0.89545 0.64548 0.94921 0.97939 0.97946 0.08684 0.25254 0.19671 1.17444 0.81389 0.77843 0.30206 0.79634 0.92665 0.81142 -0.04999 0.07029 0.13768 1.17430 0.81388 0.75593 0.41124 0.93456 0.78534 0.87564 -0.16077 -0.05609 0.18648 1.17429 0.81404 0.75042 0.51896 0.92502 0.90270 0.81850 0.09257 0.00637 0.23297 1.17432 0.81395 0.75940 0.37425 0.80587 0.91401 0.86974 -0.09817 -0.35738 0.15260 1.17437 0.81393 0.75764 0.60789 0.94464 0.92080 0.75375 0.16936 0.15017 0.18858 1.17444 0.81399 0.77398 0.32332 0.77379 0.83926 0.92356 -0.02499 0.09130 -0.06821 1.17450 0.81390 0.73784 0.78050 0.92109 0.80417 0.80197 0.23487 -0.05282 0.24613 1.17431 0.81402 0.75059 0.56551 0.90795 0.83562 0.89676 0.14018 0.18596 0.19996 1.17439 0.81406 0.75672 0.57404 0.89335 0.84637 0.87386 0.06488 0.19944 0.17441 1.17442 0.81394 0.76959 0.36997 0.92438 0.81286 0.82950 -0.16919 0.09602 -0.02662 1.17441 0.81414 0.75856 0.53013 0.90293 0.81880 0.88366 0.04243 0.10421 0.12404 1.17438 0.81405 0.75591 0.57831 0.93131 0.83058 0.85275 0.15824 0.16282 0.11324 0.50656 0.19097 0.49550 0.17027 0.50139 0.17494 0.50772 0.21019 0.50484 0.19853 0.51202 0.23471</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O O O O O O N N N C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.142550 -0.245983 -0.185395 -0.162509 -0.183057 -0.165379 -0.189697 -0.193450 0.012702 0.005073 0.024787 0.238781 0.279499 -0.235832 0.591418 -0.481113 0.379562 -0.462152 -0.470852 -0.371516 0.405123 -0.153308 -0.371585 0.302471 0.334221 0.323664 0.282084 0.296626 0.253266</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79067406e+00 1.28390425e-01 -1.97376216e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5514 0.3263 -5.0168</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7816</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.0029 -163.0251 -138.5374</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5122 11.9674 -6.4010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.1478 -9.1700 15.3177 8.5122 11.9674 -6.4010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-224.1025 -36.8465 16.8269 -20.6214 -116.4831 -80.8326 -23.2593 -54.8016 -23.2054 15.5785</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8948.7196 -3412.6336 -868.6575 249.2001 265.1716 346.2754 -154.4118 76.7400 -99.4010 -2126.0124 -1451.1204 -712.3776 -149.0407 3.9189 145.8754</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">-1163.4210194</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.407E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.427E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.5707115,-6.81766,11.3883715,6.3286109,8.8974761,-4.7589674</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H6Br1N3O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7906741 0.1283904 -1.9737622</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="2.16354153"
                        y3="3.16913551"
                        z3="-0.8403912">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011681 0.000038651 -0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000075851 0.000037002 0.000066924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021645 -0.000053060 0.000018644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005646 0.000012427 0.000005415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004387 0.000003428 0.000015088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000995 -0.000006806 0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005734 -0.000001037 0.000016620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014520 -0.000002850 0.000008257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000035332 0.000068246 -0.000032688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030808 -0.000011611 -0.000023027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014152 -0.000025135 -0.000041080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000061173 -0.000003075 -0.000063639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000036714 -0.000133452 0.000013847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020141 -0.000023051 0.000001702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000097399 -0.000015402 0.000053689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032883 0.000083844 -0.000033199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013115 0.000010410 -0.000002086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006690 -0.000001473 0.000010905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036643 -0.000047331 -0.000035770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002403 0.000006692 -0.000018772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000034223 0.000075220 0.000084286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000027813 0.000010869 -0.000011142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001748 -0.000030927 -0.000034634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003278 0.000005345 0.000009062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006643 -0.000001704 -0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001199 -0.000006257 -0.000003755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000887 0.000002727 -0.000002850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003703 0.000004789 0.000005033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000260 0.000003522 -0.000001241</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.67979647"
                        y3="-1.31109085"
                        z3="-0.68293547"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.37839612"
                        y3="-3.50003348"
                        z3="0.99021429"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.67286654"
                        y3="-3.62460247"
                        z3="-0.52397448"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.43326327"
                        y3="0.15700322"
                        z3="0.15091609"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.57221842"
                        y3="2.19103132"
                        z3="0.73121421"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.0876358"
                        y3="2.39878598"
                        z3="1.26344074"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.03476827"
                        y3="2.14755897"
                        z3="2.22795739"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.54731643"
                        y3="-2.96954463"
                        z3="0.15422221"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.45251877"
                        y3="0.98222581"
                        z3="0.31008557"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.90815547"
                        y3="1.88300379"
                        z3="1.31629478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.54570634"
                        y3="-0.69808835"
                        z3="-0.4585218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64929252"
                        y3="-1.5031074"
                        z3="-0.04657772"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.75552571"
                        y3="0.68732896"
                        z3="-0.65928208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09056889"
                        y3="0.46857062"
                        z3="0.00997473"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.90087353"
                        y3="-0.91438344"
                        z3="0.18802041"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.89922372"
                        y3="-0.57380004"
                        z3="-0.70954321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.01125258"
                        y3="1.28172261"
                        z3="-0.43251949"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.24375268"
                        y3="0.33121278"
                        z3="0.31245303"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7980295"
                        y3="-0.91045947"
                        z3="-1.74414307"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.52485236"
                        y3="0.91665303"
                        z3="0.24794139"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.07459931"
                        y3="-0.30737049"
                        z3="-1.76843902"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.45162354"
                        y3="0.61982849"
                        z3="-0.77333535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.07028573"
                        y3="1.30794166"
                        z3="-1.01526206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.73815281"
                        y3="-1.53618492"
                        z3="0.51665446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.57687043"
                        y3="0.57516517"
                        z3="1.14398632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4915788"
                        y3="-1.64027668"
                        z3="-2.49847117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.43170158"
                        y3="1.10271866"
                        z3="-0.76976055"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.77711779"
                        y3="-0.56324437"
                        z3="-2.56691795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">378.0482999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277152</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H6BrN3O7)]</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="2.16354"
                        y3="3.16914"
                        z3="-0.84039"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6798"
                        y3="-1.31109"
                        z3="-0.68294"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3784"
                        y3="-3.50003"
                        z3="0.99021"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.67287"
                        y3="-3.6246"
                        z3="-0.52397"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.43326"
                        y3="0.1570"
                        z3="0.15092"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.57222"
                        y3="2.19103"
                        z3="0.73121"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.08764"
                        y3="2.39879"
                        z3="1.26344"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.03477"
                        y3="2.14756"
                        z3="2.22796"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.54732"
                        y3="-2.96955"
                        z3="0.15422"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.45252"
                        y3="0.98223"
                        z3="0.31009"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.90816"
                        y3="1.8830"
                        z3="1.3163"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.54571"
                        y3="-0.69809"
                        z3="-0.45852"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64929"
                        y3="-1.50311"
                        z3="-0.04658"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.75553"
                        y3="0.68733"
                        z3="-0.65928"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09057"
                        y3="0.46857"
                        z3="0.00998"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.90087"
                        y3="-0.91438"
                        z3="0.18802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.89922"
                        y3="-0.5738"
                        z3="-0.70954"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.01125"
                        y3="1.28172"
                        z3="-0.43252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.24375"
                        y3="0.33121"
                        z3="0.31245"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.79803"
                        y3="-0.91046"
                        z3="-1.74414"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.52485"
                        y3="0.91665"
                        z3="0.24794"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.0746"
                        y3="-0.30737"
                        z3="-1.76844"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.45162"
                        y3="0.61983"
                        z3="-0.77334"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.07029"
                        y3="1.30794"
                        z3="-1.01526"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.73815"
                        y3="-1.53619"
                        z3="0.51665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.57687"
                        y3="0.57517"
                        z3="1.14399"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.49158"
                        y3="-1.64028"
                        z3="-2.49847"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.4317"
                        y3="1.10272"
                        z3="-0.76976"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.77712"
                        y3="-0.56324"
                        z3="-2.56692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <formula concise="C12H6BrN3O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">378.0482999999998</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/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/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-7720.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=000277152-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">000277152</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000138 0.000040 0.041093 0.015271</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.862446e-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">1770.5274740757</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">243</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">571</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">243</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="2.163542"
                                 y3="3.169136"
                                 z3="-0.840391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.679796"
                                 y3="-1.311091"
                                 z3="-0.682935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.378396"
                                 y3="-3.500033"
                                 z3="0.990214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.672867"
                                 y3="-3.624602"
                                 z3="-0.523974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.433263"
                                 y3="0.157003"
                                 z3="0.150916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.572218"
                                 y3="2.191031"
                                 z3="0.731214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.087636"
                                 y3="2.398786"
                                 z3="1.263441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.034768"
                                 y3="2.147559"
                                 z3="2.227957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.547316"
                                 y3="-2.969545"
                                 z3="0.154222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.452519"
                                 y3="0.982226"
                                 z3="0.310086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.908155"
                                 y3="1.883004"
                                 z3="1.316295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.545706"
                                 y3="-0.698088"
                                 z3="-0.458522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.649293"
                                 y3="-1.503107"
                                 z3="-0.046578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.755526"
                                 y3="0.687329"
                                 z3="-0.659282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.090569"
                                 y3="0.468571"
                                 z3="0.009975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.900874"
                                 y3="-0.914383"
                                 z3="0.18802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.899224"
                                 y3="-0.5738"
                                 z3="-0.709543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.011253"
                                 y3="1.281723"
                                 z3="-0.432519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.243753"
                                 y3="0.331213"
                                 z3="0.312453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.79803"
                                 y3="-0.910459"
                                 z3="-1.744143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.524852"
                                 y3="0.916653"
                                 z3="0.247941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.074599"
                                 y3="-0.30737"
                                 z3="-1.768439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.451624"
                                 y3="0.619828"
                                 z3="-0.773335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.070286"
                                 y3="1.307942"
                                 z3="-1.015262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.738153"
                                 y3="-1.536185"
                                 z3="0.516654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.57687"
                                 y3="0.575165"
                                 z3="1.143986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.491579"
                                 y3="-1.640277"
                                 z3="-2.498471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.431702"
                                 y3="1.102719"
                                 z3="-0.769761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.777118"
                                 y3="-0.563244"
                                 z3="-2.566918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H6BrN3O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">378.0482999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.308653 0.000000 6.919183 4.116240 0.000000 6.962550 2.684641 2.284100 0.000000 4.554856 6.341932 4.838445 6.116975 0.000000 3.037820 6.469028 6.104764 7.113510 2.283728 0.000000 7.589409 6.081169 9.519052 8.524051 10.814463 9.676735 0.000000 6.122157 5.097200 7.920205 7.391720 8.943375 7.752958 2.282033 0.000000 6.249191 2.900229 1.292669 1.285967 4.987574 6.009534 8.606505 7.175000 0.000000 3.368321 5.708419 4.985500 6.017000 1.291583 1.285646 9.691753 7.816374 4.907239 0.000000 6.570459 4.962002 8.282762 7.396356 9.570751 8.506111 1.288410 1.289931 7.393227 8.469045 0.000000 4.209351 1.388520 3.648080 2.930006 4.999081 5.096595 6.655098 5.304213 2.556989 4.321736 5.445079 0.000000 4.767016 2.422081 2.365215 2.383706 4.136834 4.774422 7.894753 6.359347 1.483631 3.763265 6.648940 1.426765 0.000000 2.859139 2.460567 4.784197 4.314845 4.776912 4.331482 6.385021 4.983448 3.829027 3.833327 5.204081 1.415524 2.443816 0.000000 2.979187 4.226461 4.149443 4.783769 2.367521 2.383765 8.495878 6.727421 3.771350 1.486209 7.258735 2.838470 2.442947 2.438890 0.000000 4.275092 3.706364 2.757188 3.579977 2.749952 3.568199 8.714925 6.983457 2.461088 2.453493 7.447231 2.451860 1.402885 2.808188 1.407212 0.000000 5.525646 1.425241 5.454360 3.994682 7.418883 7.183288 4.784862 4.162230 4.285361 6.618572 3.765064 2.460923 3.727614 2.939502 5.148036 4.895156 0.000000 1.936977 3.745282 5.002415 5.086420 3.649047 2.956291 7.383653 5.769760 4.316571 2.569230 6.201555 2.463363 2.834651 1.407685 1.421949 2.449362 4.337227 0.000000 5.367225 2.476675 6.041694 4.985454 7.680691 7.077552 3.642377 2.755716 5.029140 6.727844 2.487165 3.071635 4.318500 3.172816 5.344656 5.294731 1.407915 4.423068 0.000000 6.486683 2.402828 6.401405 4.571926 8.513807 8.370615 5.023839 5.018476 5.169686 7.769979 4.289766 3.588662 4.797045 4.044454 6.297162 6.017539 1.411237 5.445661 2.465473 0.000000 6.214175 3.731450 7.409887 6.232150 8.990790 8.210976 2.381229 2.382389 6.390478 7.977883 1.490683 4.435755 5.719594 4.381470 6.634847 6.681784 2.404349 5.589701 1.410006 2.799108 0.000000 7.201512 3.702764 7.710020 5.923779 9.710768 9.341184 4.188296 4.804072 6.510740 8.871024 3.786955 4.818274 6.095698 5.054677 7.423239 7.270036 2.434030 6.430202 2.844274 1.412068 2.422033 0.000000 7.089703 4.238314 8.168998 6.658662 9.938785 9.282353 2.778068 3.653655 7.052038 8.977132 2.501505 5.177771 6.500478 5.208836 7.584268 7.572135 2.818433 6.505616 2.477282 2.453288 1.410679 1.411409 0.000000 2.912835 2.709479 5.756266 5.012348 5.742272 5.038141 5.617493 4.473430 4.720299 4.724236 4.527261 2.171074 3.434719 1.092633 3.427340 3.900565 2.641861 2.161731 2.727780 3.590704 3.699029 4.383039 4.441638 0.000000 5.144027 4.583444 2.435138 3.852320 2.423643 3.825420 9.692071 7.897530 2.643037 2.625906 8.414054 3.441670 2.163715 3.901654 2.166826 1.093469 5.848911 3.438563 6.269934 6.944381 7.670715 8.232298 8.566499 4.994000 0.000000 4.965594 2.774949 5.681110 5.047915 7.092462 6.371239 3.957947 2.402682 4.827540 6.100379 2.678623 2.948650 4.018057 2.950327 4.804407 4.814854 2.204451 3.982363 1.093477 3.469813 2.171208 3.936971 3.455767 2.732967 5.753331 0.000000 6.895639 2.585941 6.272661 4.224915 8.547081 8.660659 6.099633 6.081273 5.011627 7.936373 5.382624 3.778123 4.814293 4.398188 6.473015 6.068171 2.165299 5.751673 3.442308 1.093415 3.892085 2.194434 3.453396 4.093234 6.921804 4.360318 0.000000 7.871645 5.330537 9.234742 7.724878 10.944838 10.174270 2.435586 3.977851 8.132882 9.943763 2.698457 6.250535 7.579829 6.202140 8.581331 8.626579 3.910594 7.452741 3.453900 3.455218 2.169427 2.197143 1.092588 5.370956 9.628339 4.335951 4.376847 0.000000 8.067485 4.571292 8.513477 6.576311 10.590432 10.289499 4.851978 5.777115 7.293377 9.790395 4.671035 5.726777 6.966650 5.984410 8.342992 8.164836 3.425234 7.351295 3.938117 2.171245 3.417850 1.093880 2.173142 5.297475 9.108505 5.030743 2.527523 2.536471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H6BrN3O7</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="-1.800932"
                                 y3="-2.675861"
                                 z3="-0.762063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.996877"
                                 y3="1.829278"
                                 z3="-0.52169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.057907"
                                 y3="3.936558"
                                 z3="1.259066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.377585"
                                 y3="4.122358"
                                 z3="-0.276873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.086552"
                                 y3="0.271029"
                                 z3="0.363661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.195067"
                                 y3="-1.768855"
                                 z3="0.873116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.473564"
                                 y3="-1.884888"
                                 z3="1.251687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.433422"
                                 y3="-1.683475"
                                 z3="2.254146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.234374"
                                 y3="3.438929"
                                 z3="0.395844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.094758"
                                 y3="-0.547466"
                                 z3="0.484486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.28965"
                                 y3="-1.383833"
                                 z3="1.33708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.218416"
                                 y3="1.19674"
                                 z3="-0.295975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.323921"
                                 y3="1.977665"
                                 z3="0.155326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.416644"
                                 y3="-0.18473"
                                 z3="-0.53252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.743167"
                                 y3="-0.010602"
                                 z3="0.178225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.565387"
                                 y3="1.368822"
                                 z3="0.392304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.223488"
                                 y3="1.10652"
                                 z3="-0.587711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.662318"
                                 y3="-0.799067"
                                 z3="-0.303469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.593464"
                                 y3="0.177051"
                                 z3="0.40296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.102452"
                                 y3="1.481961"
                                 z3="-1.626005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.879535"
                                 y3="-0.392182"
                                 z3="0.302398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.384807"
                                 y3="0.89391"
                                 z3="-1.686801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.78709"
                                 y3="-0.056621"
                                 z3="-0.72413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.410053"
                                 y3="-0.785967"
                                 z3="-0.91844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.403988"
                                 y3="1.971887"
                                 z3="0.751101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.942236"
                                 y3="-0.097471"
                                 z3="1.237366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.776572"
                                 y3="2.229227"
                                 z3="-2.354671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.772167"
                                 y3="-0.528582"
                                 z3="-0.749151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.072053"
                                 y3="1.179814"
                                 z3="-2.488377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H6BrN3O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">378.0482999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2559526 0.1330408 0.0988336</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= 11175 NPrTT= 58797 LenC2= 9343 LenP2D= 30040.</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= 243 RedAO= T EigKep= 2.97D-04 NBF= 243</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243</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= 234 234 234 234 234 MxSgAt= 29 MxSgA2= 29.</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">-1162.69268365303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1162.39563566121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.297047991817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.27077014035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.875134479143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.11846640619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152303734161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.24191698883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123450582641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.41757772023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175660731392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.41604582379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001531896440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42041737941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004371555624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42098362494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000566245527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101169312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028068179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101460122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002908101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101704790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002446683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101717292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101718855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101719009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101719033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101719032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.42101719033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1163.42101719</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.149713036825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.257447597190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.173786069099e+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=446919814.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      199063 IEndB=      199063 NGot=   939524096 MDV=   499867553</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   499867553 LenY=   499808063</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=  29646 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523559 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=446729848.</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= 29646 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.46D-14 1.11D-09 XBig12= 8.98D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.46D-14 1.11D-09 XBig12= 1.42D+03 7.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.46D-14 1.11D-09 XBig12= 3.49D+00 1.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.46D-14 1.11D-09 XBig12= 9.64D-03 9.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.46D-14 1.11D-09 XBig12= 3.32D-06 1.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 1.46D-14 1.11D-09 XBig12= 4.66D-10 1.40D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.46D-14 1.11D-09 XBig12= 8.55D-14 3.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.46D-14 1.11D-09 XBig12= 3.58D-16 1.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 470 with 90 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 217.33 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">285.733 -4.925 233.684 -35.689 -12.516 132.571</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">605.102 -26.565 547.257 -142.187 -56.609 302.061</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">PT2582.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T22:49:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.87263 -18.82783 -18.82734 -18.82706 -18.82614 -18.82503 -18.82405 -14.23913 -14.23903 -14.23795 -10.05653 -10.03490 -10.03314 -10.02125 -10.02052 -10.01169 -9.98760 -9.98321 -9.97612 -9.97066 -9.96944 -9.96905 -1.13749 -1.13720 -1.13635 -1.05946 -0.98249 -0.98224 -0.98035 -0.87875 -0.85392 -0.81886 -0.79199 -0.77394 -0.76254 -0.74577 -0.69368 -0.68288 -0.67256 -0.63520 -0.61317 -0.58613 -0.56314 -0.54668 -0.52743 -0.52223 -0.51318 -0.49584 -0.49547 -0.49361 -0.49114 -0.48912 -0.48529 -0.46514 -0.46101 -0.45855 -0.45577 -0.44811 -0.43429 -0.42576 -0.41415 -0.39859 -0.39428 -0.38185 -0.37121 -0.36271 -0.33135 -0.30603 -0.30091 -0.29504 -0.29223 -0.29043 -0.28839 -0.28292 -0.28216 -0.27692 -0.27573 -0.26780 -0.26455 -0.25719 -0.25511</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.16614 -0.16352 -0.16007 -0.10842 -0.09756 -0.09036 -0.08489 -0.07754 -0.00874 0.01612 0.02327 0.02713 0.03431 0.03835 0.04070 0.04748 0.06126 0.08071 0.09296 0.10013 0.10879 0.11172 0.11770 0.12540 0.12783 0.13129 0.13624 0.15967 0.16305 0.16980 0.17827 0.18902 0.19526 0.19686 0.20978 0.21811 0.23193 0.23511 0.25296 0.25699 0.27183 0.27562 0.27893 0.28307 0.29643 0.30067 0.30187 0.30423 0.30939 0.31358 0.31818 0.32307 0.33148 0.33234 0.33709 0.34370 0.35333 0.35590 0.35916 0.36397 0.37455 0.38291 0.38532 0.40616 0.42066 0.42952 0.43355 0.43937 0.45304 0.46320 0.46839 0.48047 0.49135 0.49786 0.50669 0.51170 0.51520 0.52260 0.53446 0.53549 0.54263 0.55965 0.56049 0.56315 0.58012 0.58591 0.59663 0.60531 0.62722 0.63275 0.64114 0.64755 0.65531 0.66884 0.67754 0.68314 0.70688 0.71184 0.72052 0.73063 0.74320 0.75918 0.77851 0.78069 0.79800 0.82365 0.83829 0.85415 0.86713 0.88455 0.89577 0.90921 0.92349 0.92868 0.95380 0.96245 0.98267 1.01024 1.01635 1.03427 1.05906 1.07942 1.12335 1.18479 1.21693 1.23849 1.27621 1.29541 1.33358 1.35095 1.35799 1.41190 1.52358 1.52883 1.54553 1.69442 1.69618 1.71777 1.77827 7.95373 22.17970 22.23368 22.46640 22.47578 22.50286 22.53777 22.58147 22.59885 22.61764 22.64258 22.70883 22.71565 31.29671 31.31551 31.31937 41.42267 41.42510 41.42888 41.50590 41.51858 41.52447 41.53282</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O O O O O O N N N C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.142547 -0.245977 -0.185400 -0.162510 -0.183051 -0.165375 -0.189707 -0.193454 0.012705 0.005060 0.024793 0.238755 0.279510 -0.235817 0.591399 -0.481160 0.379548 -0.462103 -0.470786 -0.371522 0.405146 -0.153303 -0.371626 0.302476 0.334227 0.323644 0.282082 0.296633 0.253265</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O O O O O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.142547 -0.245977 -0.185400 -0.162510 -0.183051 -0.165375 -0.189707 -0.193454 0.012705 0.005060 0.024793 0.238755 0.279510 0.066659 0.591399 -0.146933 0.379548 -0.462103 -0.147142 -0.089440 0.405146 0.099961 -0.074993</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.76093437e+00 -5.31767933e-02 -2.00372361e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.85732794e+02 -4.92527341e+00 2.33683958e+02 -3.56890363e+01 -1.25164689e+01 1.32570619e+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">-7.0692 -3.0091 -0.0006 -0.0006 -0.0004 3.6788 18.6852 19.9947 32.8795</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">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="81">18.5989 19.9572 32.8749 39.3449 44.5326 46.1089 59.7561 114.9308 145.7852 151.0868 161.2908 173.7822 188.6062 216.3745 230.2761 246.5352 289.2860 319.3292 338.3498 378.8309 382.3192 425.2354 432.0399 447.3187 492.9279 514.8402 519.7707 549.5484 589.4497 608.1394 629.4494 650.9058 665.5585 677.7360 693.6115 705.6862 723.8288 730.8642 745.9673 755.9553 797.5319 816.7766 870.9170 885.9414 923.9619 930.2753 941.4430 944.4944 988.0870 1000.0504 1072.1805 1077.2336 1082.9769 1122.0612 1167.0106 1171.0209 1195.5697 1208.1220 1214.8651 1234.7647 1252.3458 1277.3728 1331.7934 1376.8521 1379.7918 1390.9074 1397.3174 1399.5591 1436.8797 1449.5090 1463.9758 1555.1551 1588.9902 1593.6952 1612.7621 3162.6633 3175.5992 3178.3059 3182.2798 3183.1309 3193.8717</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">12.6294 7.8624 13.1067 15.4313 16.0431 15.4474 11.3082 10.4816 12.8453 8.2550 16.2274 6.0702 6.8543 8.3817 7.5231 13.1829 12.4308 7.7461 10.5556 9.4708 11.5561 5.0793 3.8497 4.2329 8.7768 8.7416 5.9464 6.8020 8.4621 8.1351 8.5273 7.6712 5.1420 4.1862 5.7439 5.2149 4.9706 7.5568 10.0033 11.0605 7.7448 1.4742 1.6226 5.6196 2.2176 2.0701 1.4875 1.6266 6.2579 1.3456 1.9000 2.2106 2.0140 2.5557 1.5738 2.0997 12.2454 11.8609 11.2176 3.7650 1.3761 1.3475 10.5822 9.7308 10.7717 9.4256 10.8875 9.9937 3.1895 3.0156 2.6981 10.0659 7.0488 7.6711 7.7016 1.0888 1.0920 1.0923 1.0942 1.0920 1.0981</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0026 0.0018 0.0083 0.0141 0.0187 0.0193 0.0238 0.0816 0.1609 0.1110 0.2487 0.1080 0.1437 0.2312 0.2350 0.4721 0.6129 0.4654 0.7120 0.8008 0.9952 0.5411 0.4234 0.4990 1.2565 1.3652 0.9465 1.2103 1.7323 1.7726 1.9906 1.9149 1.3420 1.1329 1.6281 1.5301 1.5344 2.3783 3.2797 3.7241 2.9024 0.5795 0.7251 2.5987 1.1154 1.0555 0.7768 0.8549 3.5997 0.7929 1.2869 1.5114 1.3917 1.8958 1.2629 1.6964 10.3127 10.1998 9.7545 3.3821 1.2716 1.2954 11.0586 10.8686 12.0827 10.7438 12.5247 11.5335 3.8798 3.7331 3.4070 14.3434 10.4860 11.4794 11.8025 6.4164 6.4884 6.5010 6.5287 6.5191 6.5997</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.7745 1.2177 0.3557 0.4585 0.4494 0.2146 0.1716 3.6893 2.6459 1.1711 0.6754 2.0162 3.4197 2.6359 0.7645 1.1131 1.1607 0.2886 1.6622 0.8718 1.8873 2.5255 2.4512 4.0812 6.0258 10.7322 6.0607 4.7348 4.4349 6.9300 16.7955 3.9067 2.4101 7.0356 32.5276 25.9548 4.3447 8.1762 45.0661 16.4632 10.8682 35.9910 21.3617 20.0724 34.3614 110.7100 9.3174 18.7811 4.8830 1.8966 22.0123 6.1493 43.8336 2.9920 7.3095 54.8851 345.1493 513.6715 138.2032 277.7941 38.3785 19.6872 10.6004 108.1606 82.6050 45.4260 53.0294 41.8180 12.6950 254.6333 119.5895 118.5092 151.0781 153.3453 7.4867 7.8230 2.1838 6.6463 0.4293 23.1197 3.7809</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">35 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.05 -0.02 0.17 0.01 0.02 0.21 -0.14 0.07 -0.14 -0.02 0.02 -0.02 -0.06 0.04 -0.31 -0.12 0.06 -0.13 0.08 -0.13 -0.25 0.10 -0.24 -0.18 -0.07 0.04 -0.05 -0.08 0.04 -0.17 0.08 -0.14 -0.17 0.00 0.01 0.11 -0.04 0.03 0.00 0.02 0.00 0.15 -0.04 0.03 -0.06 -0.06 0.03 -0.09 0.01 0.03 0.13 0.00 0.01 0.07 0.04 -0.06 0.03 -0.02 0.13 0.14 0.05 -0.04 -0.06 -0.01 0.15 0.05 0.02 0.06 -0.05 0.05 -0.01 0.24 -0.10 0.05 -0.19 0.07 -0.14 0.03 -0.04 0.20 0.22 0.02 0.07 -0.12 -0.04 0.23 0.06 0.00 -0.01 0.02 -0.01 0.01 -0.12 0.06 0.01 -0.04 -0.04 0.00 -0.15 0.03 -0.03 0.14 0.08 -0.01 0.14 -0.10 -0.04 0.04 -0.23 -0.22 -0.19 0.01 0.01 -0.08 0.05 -0.02 0.11 -0.13 -0.09 -0.05 0.00 0.00 -0.08 0.01 0.00 -0.05 0.00 0.00 -0.06 0.03 -0.01 0.03 0.02 0.00 0.00 0.01 0.05 -0.03 0.01 -0.01 -0.01 -0.06 -0.04 -0.08 0.12 0.17 0.10 -0.04 0.01 0.00 0.14 0.21 0.18 0.06 0.13 0.14 -0.01 0.00 -0.09 0.03 -0.01 0.03 -0.14 -0.13 -0.17 0.18 0.23 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000008729 0.000013261 0.000008588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000005809 0.000001236 -0.000000512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000007135 -0.000011592 -0.000003297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000004454 0.000002875 -0.000012476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000001226 0.000002356 0.000009998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000000114 0.000005981 -0.000002982</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.679796"
                        y3="-1.311091"
                        z3="-0.682935"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.378396"
                        y3="-3.500033"
                        z3="0.990214"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.672867"
                        y3="-3.624602"
                        z3="-0.523974"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.433263"
                        y3="0.157003"
                        z3="0.150916"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.572218"
                        y3="2.191031"
                        z3="0.731214"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.087636"
                        y3="2.398786"
                        z3="1.263441"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.034768"
                        y3="2.147559"
                        z3="2.227957"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.547316"
                        y3="-2.969545"
                        z3="0.154222"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.452519"
                        y3="0.982226"
                        z3="0.310086"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.908155"
                        y3="1.883004"
                        z3="1.316295"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.545706"
                        y3="-0.698088"
                        z3="-0.458522"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.649293"
                        y3="-1.503107"
                        z3="-0.046578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.755526"
                        y3="0.687329"
                        z3="-0.659282"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.090569"
                        y3="0.468571"
                        z3="0.009975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.900874"
                        y3="-0.914383"
                        z3="0.18802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.899224"
                        y3="-0.5738"
                        z3="-0.709543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.011253"
                        y3="1.281723"
                        z3="-0.432519"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.243753"
                        y3="0.331213"
                        z3="0.312453"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.79803"
                        y3="-0.910459"
                        z3="-1.744143"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.524852"
                        y3="0.916653"
                        z3="0.247941"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.074599"
                        y3="-0.30737"
                        z3="-1.768439"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.451624"
                        y3="0.619828"
                        z3="-0.773335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.070286"
                        y3="1.307942"
                        z3="-1.015262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.738153"
                        y3="-1.536185"
                        z3="0.516654"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.57687"
                        y3="0.575165"
                        z3="1.143986"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.491579"
                        y3="-1.640277"
                        z3="-2.498471"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.431702"
                        y3="1.102719"
                        z3="-0.769761"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.777118"
                        y3="-0.563244"
                        z3="-2.566918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">378.0482999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H6BrN3O7/c13-9-5-12(11(16(21)22)6-10(9)15(19)20)23-8-3-1-2-7(4-8)14(17)18/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,19,14,16,21,17,18,15,13,12,1,11,10,9,7,8,5,6,3,4,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:29BrOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s3s4;s5s6;s7s8;s2;s9s12;s12;s10;s13s15;s2;s1s14s15;s17;s17;s11s19;s20;s21s22;s14;s16;s19;s20;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
