<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297890</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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="I"
                        id="a1"
                        x3="3.63244"
                        y3="-1.24869"
                        z3="0.05301"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.8051"
                        y3="-3.56832"
                        z3="-0.12832"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.39653"
                        y3="-0.43087"
                        z3="-0.16082"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.89031"
                        y3="1.77409"
                        z3="-0.06285"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.26277"
                        y3="2.70049"
                        z3="0.14712"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.4560"
                        y3="0.82762"
                        z3="0.12196"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.40692"
                        y3="1.50395"
                        z3="0.10959"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11723"
                        y3="0.12283"
                        z3="-0.06162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23236"
                        y3="0.59857"
                        z3="0.0365"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0808"
                        y3="1.06751"
                        z3="0.00813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.83451"
                        y3="-1.25005"
                        z3="-0.10132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.53702"
                        y3="-0.77781"
                        z3="-0.00257"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49734"
                        y3="-1.69704"
                        z3="-0.07154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.51677"
                        y3="0.62596"
                        z3="-0.09166"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.81118"
                        y3="-0.08999"
                        z3="-0.19633"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.29801"
                        y3="2.14559"
                        z3="0.03949"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.66532"
                        y3="-1.96886"
                        z3="-0.15584"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.28717"
                        y3="-1.07437"
                        z3="-0.26379"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.01813"
                        y3="0.52895"
                        z3="-1.07547"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.08348"
                        y3="0.43726"
                        z3="0.72373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <formula concise="C8H5BrINO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.89836999999994</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/C8H5BrINO4/c1-14-8(12)4-2-5(9)7-6(3-4)11(13)15-10-7/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,3,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20I2BrOO1O1ONC3C3C3C3C3C3C3CHHHHH/rB:;;;;s1;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/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-26301.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=000297890.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000297890</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">127 79 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">126.9004000 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">5 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 4 5 6 7 8 8 8 9 9 10 11 11 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 12 13 14 15 14 7 7 9 10 11 14 10 12 16 13 17 13 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">2.0849 2.1484 1.8973 1.3768 1.4556 1.2077 1.2058 1.2483 1.4848 1.4041 1.4022 1.4875 1.3947 1.4102 1.1002 1.4052 1.1 1.3895 1.0955 1.0949 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 14 1 5 5 6 10 10 11 7 7 10 8 8 9 8 8 13 1 1 9 2 2 11 3 3 4 3 3 3 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">12 15 7 6 9 9 11 14 14 10 12 12 9 16 16 13 17 17 9 13 13 11 12 12 4 8 8 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">72.5449 116.2622 127.6171 129.6313 120.8003 109.5684 120.7506 117.8992 121.3502 122.7378 115.1881 122.0741 118.0205 120.9957 120.9837 120.1282 119.2695 120.6023 115.0816 125.8792 119.0392 117.8305 122.1822 119.9873 122.2277 110.0337 127.7387 102.3188 109.6136 109.5122 112.109 112.1118 110.8257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">12 6 6 15 15 14 14 14 1 1 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 7 7 12 12 7 7 10 10 8 8 17 17 1 1 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 3 3 3 3 3 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">6 12 12 14 14 15 15 15 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">7 9 13 4 8 18 19 20 5 9 10 12 10 12 9 16 9 16 13 17 13 17 3 4 3 4 8 16 8 16 1 13 1 13 2 12 2 12 2 11 2 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-0.0272 0.0058 -179.9852 -0.06 179.9565 179.2117 60.0819 -61.7007 -179.9563 0.0382 -0.0325 179.9672 179.9724 -0.0279 0.0005 -179.9984 179.9964 -0.0025 -0.0018 179.9995 -179.9976 0.0037 179.9667 -0.0157 -0.0374 179.9802 179.9996 -0.0015 0.0 179.9989 0.0095 -179.9988 -179.9908 0.0009 -180.0 0.0027 -0.0013 -179.9987 -0.0087 179.9885 -179.9994 -0.0022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4851 NPrTT= 24610 LenC2= 4494 LenP2D= 15512.</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= 162 RedAO= T EigKep= 4.92D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 106</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="54">0.00931 0.00956 0.01159 0.01372 0.01619 0.01680 0.01788 0.01998 0.02010 0.02038 0.02048 0.02100 0.02121 0.02147 0.03335 0.05861 0.10175 0.10648 0.12867 0.15805 0.16000 0.16001 0.16027 0.16315 0.18257 0.19745 0.23171 0.23556 0.24015 0.24967 0.24999 0.25000 0.25111 0.25596 0.26066 0.27023 0.31907 0.33677 0.33717 0.34178 0.34255 0.34270 0.35260 0.38326 0.40782 0.41950 0.44553 0.45135 0.46144 0.47693 0.49793 0.71628 0.95838 1.00980</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.99391530D-06.</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">0.00133883 0.00000395 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000620 0.00000496 0.00000496</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="96">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="96">5.68303 4.03606 3.69576 2.63180 2.80501 2.36756 2.43998 2.42456 2.84544 2.65690 2.66999 2.82658 2.66627 2.70527 2.06537 2.65960 2.06318 2.69924 2.07554 2.08349 2.08355 1.17630 2.01623 1.81210 2.15632 2.04080 2.08606 2.08553 2.06549 2.13216 1.99100 2.16839 2.12380 2.10071 2.09965 2.08283 2.09326 2.08613 2.10379 2.18191 2.07088 2.03039 2.00766 2.14285 2.13268 2.15705 1.94808 2.17806 1.82842 1.92058 1.92012 1.94308 1.94268 1.90787 -0.00403 0.00190 -3.13964 -0.00083 -3.14096 3.13329 1.04291 -1.06022 -3.14006 0.00531 -0.00161 3.14019 3.13646 -0.00493 0.00003 -3.14155 3.14152 -0.00007 0.00022 -3.14148 -3.14126 0.00023 3.13922 -0.00089 -0.00249 3.14059 3.14151 -0.00009 -0.00029 3.14130 0.00009 -3.14155 -3.14128 0.00027 3.14125 -0.00023 -0.00023 3.14147 0.00006 3.14154 -3.14149 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="96">0.00002 -0.00010 0.00002 0.00014 -0.00006 0.00023 -0.00022 0.00032 0.00012 0.00011 -0.00008 -0.00014 -0.00022 -0.00022 0.00004 0.00014 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00008 -0.00011 0.00007 0.00024 -0.00005 -0.00019 -0.00007 0.00003 0.00003 -0.00026 -0.00003 0.00029 -0.00009 0.00004 0.00005 0.00003 0.00000 -0.00002 0.00023 -0.00005 -0.00018 -0.00012 0.00011 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00013 -0.00007 -0.00011 -0.00011 0.00007 0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="96">-0.00060 0.00000 0.00012 -0.00034 0.00007 0.00006 0.00013 0.00030 -0.00117 -0.00012 0.00018 -0.00023 0.00015 0.00009 0.00001 -0.00012 0.00002 0.00000 -0.00004 -0.00004 -0.00004 0.00008 0.00002 -0.00040 -0.00029 -0.00034 0.00062 -0.00003 0.00010 -0.00007 0.00026 -0.00023 -0.00003 0.00007 0.00013 -0.00020 -0.00008 0.00009 -0.00001 -0.00006 0.00018 -0.00012 0.00011 -0.00031 0.00019 0.00004 -0.00007 -0.00005 -0.00029 -0.00013 -0.00014 0.00021 0.00020 0.00012 0.00059 -0.00030 -0.00020 0.00009 -0.00009 -0.00019 -0.00021 -0.00019 0.00044 -0.00076 -0.00044 -0.00044 0.00068 0.00068 0.00000 0.00004 0.00000 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00009 -0.00009 0.00009 -0.00009 0.00005 0.00001 0.00005 0.00001 0.00003 -0.00007 0.00003 -0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00007 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="96">-0.00113 -0.00070 -0.00006 0.00071 -0.00026 0.00025 -0.00031 0.00027 0.00185 0.00042 -0.00045 -0.00018 -0.00060 -0.00058 0.00005 0.00046 0.00000 0.00013 0.00008 0.00009 0.00008 -0.00037 -0.00055 0.00143 0.00087 0.00094 -0.00178 -0.00018 0.00002 0.00016 -0.00096 -0.00014 0.00110 -0.00049 -0.00005 0.00054 0.00030 -0.00017 -0.00013 0.00087 -0.00027 -0.00060 -0.00075 0.00088 -0.00013 -0.00008 0.00012 -0.00003 0.00036 0.00024 0.00030 -0.00031 -0.00029 -0.00026 0.00265 -0.00113 -0.00108 0.00149 -0.00154 0.00063 0.00067 0.00065 0.00589 -0.00360 -0.00541 -0.00539 0.00346 0.00348 -0.00013 0.00009 -0.00016 0.00006 -0.00007 0.00004 -0.00005 0.00007 0.00150 -0.00159 0.00147 -0.00161 0.00037 0.00015 0.00035 0.00013 -0.00031 -0.00036 -0.00029 -0.00034 0.00011 0.00007 -0.00001 -0.00005 0.00005 0.00009 0.00009 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="96">-0.00173 -0.00070 0.00006 0.00037 -0.00019 0.00031 -0.00018 0.00057 0.00068 0.00030 -0.00027 -0.00042 -0.00045 -0.00049 0.00006 0.00034 0.00002 0.00013 0.00004 0.00005 0.00005 -0.00030 -0.00054 0.00103 0.00057 0.00058 -0.00116 -0.00021 0.00012 0.00009 -0.00070 -0.00037 0.00107 -0.00042 0.00008 0.00034 0.00022 -0.00008 -0.00014 0.00081 -0.00008 -0.00073 -0.00064 0.00058 0.00006 -0.00002 0.00007 -0.00006 0.00007 0.00011 0.00015 -0.00009 -0.00009 -0.00014 0.00324 -0.00143 -0.00127 0.00159 -0.00163 0.00044 0.00046 0.00046 0.00633 -0.00436 -0.00585 -0.00583 0.00414 0.00416 -0.00013 0.00013 -0.00016 0.00010 -0.00009 0.00001 -0.00007 0.00004 0.00159 -0.00167 0.00156 -0.00170 0.00042 0.00016 0.00040 0.00014 -0.00028 -0.00043 -0.00026 -0.00042 0.00009 0.00006 -0.00002 -0.00005 0.00002 0.00004 0.00016 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="96">5.68131 4.03536 3.69582 2.63217 2.80482 2.36787 2.43980 2.42513 2.84612 2.65720 2.66972 2.82616 2.66582 2.70477 2.06544 2.65995 2.06320 2.69937 2.07558 2.08354 2.08360 1.17601 2.01569 1.81313 2.15688 2.04139 2.08490 2.08532 2.06562 2.13225 1.99030 2.16802 2.12487 2.10029 2.09972 2.08317 2.09349 2.08605 2.10365 2.18273 2.07080 2.02966 2.00702 2.14342 2.13274 2.15703 1.94815 2.17800 1.82850 1.92068 1.92028 1.94299 1.94259 1.90773 -0.00079 0.00047 -3.14092 0.00075 3.14059 3.13373 1.04337 -1.05976 -3.13373 0.00095 -0.00745 3.13436 3.14060 -0.00077 -0.00010 -3.14142 3.14136 0.00003 0.00012 -3.14146 -3.14133 0.00027 3.14081 -0.00256 -0.00092 3.13889 -3.14126 0.00007 0.00011 3.14144 -0.00019 3.14120 -3.14154 -0.00015 3.14134 -0.00017 -0.00026 3.14142 0.00008 3.14158 -3.14133 0.00017</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">0.000322 0.000096 0.006372 0.001339</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.533698e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 4 5 6 7 8 8 8 9 9 10 11 11 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 12 13 14 15 14 7 7 9 10 11 14 10 12 16 13 17 13 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">3.0073 2.1358 1.9557 1.3927 1.4843 1.2529 1.2912 1.283 1.5057 1.406 1.4129 1.4958 1.4109 1.4316 1.0929 1.4074 1.0918 1.4284 1.0983 1.1025 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 14 1 5 5 6 10 10 11 7 7 10 8 8 9 8 8 13 1 1 9 2 2 11 3 3 4 3 3 3 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">12 15 7 6 9 9 11 14 14 10 12 12 9 16 16 13 17 17 9 13 13 11 12 12 4 8 8 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">67.3972 115.5212 103.8256 123.5479 116.9293 119.5224 119.4921 118.3441 122.1639 114.0757 124.2394 121.6849 120.3616 120.3009 119.3375 119.9351 119.5266 120.5383 125.0145 118.6527 116.3328 115.0302 122.7761 122.1936 123.5898 111.6168 124.7934 104.761 110.041 110.0148 111.3305 111.3074 109.3129</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-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 =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">12 6 6 15 15 14 14 14 1 1 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 7 7 12 12 7 7 10 10 8 8 17 17 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 3 3 3 3 3 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">6 12 12 14 14 15 15 15 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">7 9 13 4 8 18 19 20 5 9 10 12 10 12 9 16 9 16 13 17 13 17 3 4 3 4 8 16 8 16 1 13 1 13 2 12 2 12 2 11 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-0.231 0.109 -179.8882 -0.0477 180.0361 179.5243 59.7543 -60.7463 -179.9119 0.3043 -0.0921 179.9199 179.7057 -0.2822 0.0019 -179.9976 179.9956 -0.0039 0.0125 -179.9935 -179.9809 0.013 179.864 -0.051 -0.1424 179.9426 -180.0047 -0.0051 -0.0163 179.9832 0.0052 180.0025 -179.9819 0.0154 179.9806 -0.0132 -0.0133 179.9929 0.0035 179.9968 -179.994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="I"
                                 id="a1"
                                 x3="3.632444"
                                 y3="-1.248689"
                                 z3="0.053008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.805097"
                                 y3="-3.568316"
                                 z3="-0.128315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.396525"
                                 y3="-0.430868"
                                 z3="-0.160816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.890306"
                                 y3="1.774092"
                                 z3="-0.062852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.262766"
                                 y3="2.700486"
                                 z3="0.147122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.455996"
                                 y3="0.827615"
                                 z3="0.121958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.406924"
                                 y3="1.503949"
                                 z3="0.109589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11723"
                                 y3="0.122825"
                                 z3="-0.061624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.232358"
                                 y3="0.598567"
                                 z3="0.0365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.080804"
                                 y3="1.067515"
                                 z3="0.008127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.834512"
                                 y3="-1.250054"
                                 z3="-0.101318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.537019"
                                 y3="-0.777808"
                                 z3="-0.002573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.497341"
                                 y3="-1.697043"
                                 z3="-0.071538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.516769"
                                 y3="0.625956"
                                 z3="-0.091661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.811177"
                                 y3="-0.08999"
                                 z3="-0.196325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.298012"
                                 y3="2.145591"
                                 z3="0.039489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.665322"
                                 y3="-1.968859"
                                 z3="-0.155838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.287172"
                                 y3="-1.074373"
                                 z3="-0.263792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.018133"
                                 y3="0.528946"
                                 z3="-1.075474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.083484"
                                 y3="0.437256"
                                 z3="0.723733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H5BrINO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.89836999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5BrINO4/c1-14-8(12)4-2-5(9)7-6(3-4)11(13)15-10-7/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,3,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20I2BrOO1O1ONC3C3C3C3C3C3C3CHHHHH/rB:;;;;s1;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/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">0.4485028 0.2090762 0.1427327</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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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.04829 0.97861 0.73515 1.01522 1.00744 0.36104 0.74241 0.77164 0.00844 0.04971 0.01665 1.21484 0.80039 1.38653 0.92267 1.35350 0.50504 0.15638 0.53215 0.01864 0.00494 0.01669 1.13233 0.85934 0.94693 0.88266 0.99767 1.18780 1.25809 0.17190 0.37443 0.47487 1.13245 0.85920 0.97377 0.84014 1.28791 1.10343 1.01823 0.40284 0.22071 0.36420 1.13261 0.85888 0.98726 0.90278 1.36576 0.93672 1.04267 0.40811 0.16211 0.33504 1.13275 0.85860 0.98603 0.92638 1.07947 1.17633 1.09935 0.26036 0.30382 0.42076 1.15945 0.83056 0.89351 0.57099 1.01253 0.98022 0.99675 0.16105 0.04128 0.28191 1.17431 0.81388 0.75732 0.44004 0.90213 0.92648 0.79992 -0.06582 -0.27536 0.23490 1.17432 0.81390 0.76336 0.34864 0.86759 0.87281 0.85988 -0.20369 -0.28810 0.21269 1.17434 0.81394 0.75231 0.59585 0.90814 0.97974 0.73784 0.14990 0.20497 0.19099 1.17440 0.81386 0.75749 0.57253 0.93619 0.94042 0.73272 0.09111 0.10037 0.18371 1.17446 0.81382 0.73433 0.75629 0.88089 0.90451 0.77195 0.12210 0.02641 0.26837 1.17441 0.81393 0.73890 0.71858 0.93927 0.81769 0.82024 -0.00111 -0.08146 0.25506 1.17449 0.81383 0.80345 0.19302 0.90130 0.84549 0.75299 0.07403 0.10141 0.16126 1.17434 0.81429 0.75457 0.66665 0.67722 0.98196 0.98657 0.05752 0.18662 0.19838 0.49886 0.18498 0.50210 0.19425 0.51419 0.24934 0.51258 0.24169 0.51275 0.24180</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2773 -1.9046 -0.2153</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6871</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.6413 -118.8221 -107.8305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9794 0.3664 -0.2769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1233 -9.0575 1.9341 1.9794 0.3664 -0.2769</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-277.6879 121.7425 9.3748 -59.7484 12.1095 -2.4541 -56.5108 57.9735 1.3733 -1.7651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4110.9160 -2153.9059 -142.9640 233.1050 -45.9219 272.4121 -29.5549 -60.3501 -31.9584 -1202.6918 -771.8666 -389.3612 -14.4048 -23.2619 95.2912</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="I"
                                 id="a1"
                                 x3="3.621545"
                                 y3="-1.648657"
                                 z3="0.036142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.771832"
                                 y3="-3.705696"
                                 z3="-0.134971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.417649"
                                 y3="-0.450768"
                                 z3="-0.162372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.796712"
                                 y3="1.794879"
                                 z3="-0.055677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.872238"
                                 y3="2.853847"
                                 z3="0.137593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.575562"
                                 y3="1.356225"
                                 z3="0.148458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.326106"
                                 y3="1.645356"
                                 z3="0.110968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.084788"
                                 y3="0.058536"
                                 z3="-0.061963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.309894"
                                 y3="0.536744"
                                 z3="0.03642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.028144"
                                 y3="0.983443"
                                 z3="0.007389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.797307"
                                 y3="-1.324213"
                                 z3="-0.102442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.638668"
                                 y3="-0.856008"
                                 z3="-0.00272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.539001"
                                 y3="-1.764884"
                                 z3="-0.072943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.485785"
                                 y3="0.581708"
                                 z3="-0.090244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.83993"
                                 y3="-0.02737"
                                 z3="-0.196089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.235407"
                                 y3="2.056083"
                                 z3="0.039363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.617392"
                                 y3="-2.04293"
                                 z3="-0.156406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.409373"
                                 y3="-0.964327"
                                 z3="-0.260685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.022451"
                                 y3="0.614196"
                                 z3="-1.073965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.089408"
                                 y3="0.530632"
                                 z3="0.721545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H5BrINO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.89836999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5BrINO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20IBrOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.518744 0.000000 7.143151 5.305380 0.000000 7.284257 6.557219 2.332355 0.000000 4.831450 6.656785 6.244467 4.791436 0.000000 3.007332 5.793469 7.229581 6.390615 2.268106 0.000000 3.540379 5.577635 6.120390 5.127707 1.291184 1.283021 0.000000 5.007365 4.197834 2.389920 2.438362 4.074013 4.842224 3.765912 0.000000 3.181149 4.279858 4.833670 4.295998 2.386511 2.411919 1.505744 2.443944 0.000000 4.499890 4.759018 3.684362 2.885719 2.669610 3.625681 2.447723 1.405972 1.410932 0.000000 4.432914 2.852142 2.762733 3.705205 4.963897 5.135142 4.315043 1.412898 2.814737 2.434944 0.000000 2.135792 2.981546 5.075042 5.167455 3.719848 2.944213 2.596598 2.873519 1.431566 2.482326 2.482566 0.000000 3.086663 1.955712 4.170130 4.878442 4.811915 4.360165 3.854517 2.441654 2.429758 2.807384 1.407402 1.428374 0.000000 6.503075 5.384784 1.392688 1.252859 4.920050 6.115291 4.932152 1.495761 3.798058 2.492172 2.546300 4.368729 3.828332 0.000000 8.618531 6.710119 1.484347 2.741359 7.312042 8.535430 7.365078 3.758519 6.180018 4.921020 4.246572 6.534238 5.653939 2.433964 0.000000 5.348008 5.851753 4.056065 2.576342 2.255714 3.876234 2.595221 2.172995 2.167108 1.092949 3.429613 3.463264 3.900270 2.693470 5.059431 0.000000 5.257280 2.910952 2.403319 4.016182 6.020164 6.214014 5.406118 2.169965 3.906520 3.422202 1.091790 3.469053 2.175847 2.765358 3.801159 4.330140 0.000000 9.061672 6.763002 2.059216 3.805423 8.231582 9.288779 8.172283 4.448346 6.891302 5.729162 4.628792 7.053592 6.004939 3.311592 1.098329 5.998569 3.943777 0.000000 9.003972 7.288133 2.130853 2.717506 7.349873 8.716120 7.514561 4.103425 6.429428 5.123355 4.749013 6.905039 6.131216 2.720925 1.102536 5.121945 4.415501 1.817380 0.000000 9.005543 7.282461 2.130548 2.731090 7.362258 8.723058 7.523647 4.107767 6.435877 5.131418 4.747793 6.907556 6.130220 2.727722 1.102569 5.133585 4.410093 1.817156 1.798700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4119229 0.2055921 0.1372649</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="8">Defaulting to unpruned grid for atomic number 53.</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= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4851 NPrTT= 24610 LenC2= 4493 LenP2D= 15382.</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= 162 RedAO= T EigKep= 5.35D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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="8">Defaulting to unpruned grid for atomic number 53.</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= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20.</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">-686.953909345983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.943951386843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009957959141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.464151715547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.479799671296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.055824285607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.591672570060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.657552628388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.398271657218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.253358797503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.595806169115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.279953712431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026594914928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.292000746863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012047034431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293308192711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001307445849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293504885996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196693285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293549086420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044200424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293554728225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005641805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293555838666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001110441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293556782272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293557220383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000438110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293558312441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001092058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293559074747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000762307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293559197443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293559203736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293559204387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293559204416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.293559204418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-687.293559204</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.689864957833e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.383255379335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.134607987417e+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=89430764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99266 IEndB=       99266 NGot=   402653184 MDV=   315387713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387713 LenY=   315361028</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=  13203 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">-1.68281979e+00 -7.49342419e-01 -8.47176117e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">53 35 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021711145 -0.149214091 -0.004587214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002485825 -0.020238161 -0.000640828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005309506 -0.016690217 -0.000472662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013457736 0.068526648 0.002060530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009812506 0.102964993 0.003292720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062507695 0.097305686 0.005623000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065659678 -0.055005417 -0.004203876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001403646 0.010733942 0.000351070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006567672 -0.005159082 -0.000410494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093816 0.015916664 0.000563408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004278184 -0.012341990 -0.000590157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018918047 0.013721472 0.001171345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010686797 0.002364393 -0.000283336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016339056 -0.053641598 -0.001393572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621374 -0.006457290 -0.000502114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000204835 -0.003733944 -0.000139455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004223858 0.003522491 0.000264376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006957139 0.000855247 -0.000169217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004201207 0.003419606 -0.002817478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004550541 0.003150648 0.002883954</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.149214091</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032782790</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">-687.396695171144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397233116305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000537945162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.396935601070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000297515235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397232049075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296448005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397256021717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023972642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397256806295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000784578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397257186117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000379822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397257209220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397257210780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397257211038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397257211058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397257211067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-687.397257211</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.676302727060e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.343051151923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.115623854359e+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=89430764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99266 IEndB=       99266 NGot=   402653184 MDV=   315387713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387713 LenY=   315361028</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=  13203 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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-18.834514 -18.818443 -18.813865 -18.786045 -14.229048 -10.057501 -10.013424 -10.010135 -10.009866 -9.971785 -9.970632 -9.966013 -9.960996 -1.128784 -1.035021 -0.972375 -0.957156 -0.855959 -0.795659 -0.771375 -0.729748 -0.693520 -0.679930 -0.651607 -0.603417 -0.572173 -0.536071 -0.511310 -0.486943 -0.485713 -0.478544 -0.459875 -0.448427 -0.442637 -0.424078 -0.418560 -0.400747 -0.396644 -0.376192 -0.375398 -0.359718 -0.330254 -0.315578 -0.301247 -0.295942 -0.283829 -0.282368 -0.276764 -0.262814 -0.262442 -0.255808 -0.247468 -0.226746 -0.154474 -0.121507 -0.110706 -0.079372 -0.061945 -0.032592 0.015408 0.023942 0.029904 0.033169 0.044836 0.050302 0.053326 0.066652 0.071005 0.078859 0.112712 0.126861 0.136167 0.154729 0.155327 0.160333 0.161694 0.189383 0.198092 0.205298 0.208872 0.219991 0.240595 0.244261 0.251651 0.278771 0.284850 0.284958 0.288990 0.299853 0.310331 0.333307 0.338603 0.355089 0.357164 0.361854 0.363038 0.383162 0.402701 0.407342 0.416695 0.438193 0.448478 0.452333 0.461028 0.471628 0.478703 0.503226 0.524853 0.528314 0.532648 0.576165 0.591310 0.608777 0.629219 0.654043 0.657183 0.670868 0.691085 0.719479 0.725116 0.742907 0.756521 0.780319 0.802013 0.803773 0.824709 0.835509 0.880116 0.891171 0.940145 0.965819 1.016755 1.026344 1.029492 1.049939 1.060148 1.096922 1.138796 1.175180 1.217982 1.274232 1.352320 1.389011 1.567065 1.638297 1.713078 1.748511 7.824968 13.866804 22.211260 22.452660 22.486866 22.513936 22.557418 22.630888 22.655015 22.742876 31.321557 41.440666 41.482397 41.527118 41.545074</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">29.115976 29.116219 29.116507 29.116957 22.046996 15.955918 15.958030 15.954938 15.956955 15.952875 15.958413 15.952983 15.952390 2.504431 2.490064 2.819186 2.818410 1.472761 1.093528 1.660496 1.304392 1.421167 1.599040 1.393345 1.556201 1.741541 2.012066 1.823921 1.713747 1.698867 1.672954 1.851118 1.325467 1.999794 2.139479 1.248228 1.063715 1.513870 1.369226 1.291381 1.254075 2.146035 1.051515 1.149577 1.013623 2.299803 2.337687 1.785790 2.156048 1.083241 2.431540 0.897384 1.455266 2.375590 1.830406 1.313673 1.771506 1.555655 2.123261 1.389492 1.343300 0.346091 0.201701 1.904346 0.812489 0.782962 0.969927 1.337696 1.071431 1.710402 1.879066 2.241276 2.164352 1.105226 1.749440 2.060219 2.211719 2.114268 1.175866 1.643509 1.481736 1.676918 1.273002 1.458987 1.712736 1.337493 1.871976 1.705967 1.846272 1.389655 2.072442 1.306007 1.462049 2.335006 1.535310 2.263334 2.010537 2.587455 1.419154 2.406882 1.488483 1.279763 1.869189 2.380132 1.424035 1.724101 2.242531 2.574457 1.998174 2.561509 2.984012 2.324863 2.047153 2.426587 2.655501 2.468667 2.444564 2.643119 2.319742 2.379967 2.381886 1.209662 2.494585 2.671013 2.457015 2.669269 2.621960 2.484521 2.684719 2.697807 2.910835 2.769717 2.511116 3.060715 2.695850 2.582513 2.857928 2.583678 2.663824 2.616615 2.776666 3.859625 3.050900 4.834864 5.050342 5.407251 5.356496 3.457399 2.995467 57.396378 57.396398 57.390407 57.401245 57.388706 57.372014 57.389370 57.373962 80.066491 105.851085 105.848675 105.840382 105.837743</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.676302727060D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1427.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T05:55:13.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">I Br O O O O N C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.265406 0.088209 -0.286009 -0.202895 -0.131936 -0.243868 0.071750 0.292170 0.578588 -0.508031 -0.302790 -0.453140 -0.195512 0.178713 -0.498111 0.316166 0.303649 0.236469 0.245723 0.245450</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-10.05750 -10.01342 -10.01013 -10.00987 -9.97178 -9.97063 -9.96601 -9.96100 -1.12878 -1.03502 -0.97238 -0.95716 -0.85596 -0.79566 -0.77138 -0.72975 -0.69352 -0.67993 -0.65161 -0.60342 -0.57217 -0.53607 -0.51131 -0.48694 -0.48571 -0.47854 -0.45988 -0.44843 -0.44264 -0.42408 -0.41856 -0.40075 -0.39664 -0.37619 -0.37540 -0.35972 -0.33025 -0.31558 -0.30125 -0.29594 -0.28383 -0.28237 -0.27676 -0.26281 -0.26244 -0.25581 -0.24747 -0.22675</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.15447 -0.12151 -0.11071 -0.07937 -0.06195 -0.03259 0.01541 0.02394 0.02990 0.03317 0.04484 0.05030 0.05333 0.06665 0.07100 0.07886 0.11271 0.12686 0.13617 0.15473 0.15533 0.16033 0.16169 0.18938 0.19809 0.20530 0.20887 0.21999 0.24060 0.24426 0.25165 0.27877 0.28485 0.28496 0.28899 0.29985 0.31033 0.33331 0.33860 0.35509 0.35716 0.36185 0.36304 0.38316 0.40270 0.40734 0.41670 0.43819 0.44848 0.45233 0.46103 0.47163 0.47870 0.50323 0.52485 0.52831 0.53265 0.57616 0.59131 0.60878 0.62922 0.65404 0.65718 0.67087 0.69108 0.71948 0.72512 0.74291 0.75652 0.78032 0.80201 0.80377 0.82471 0.83551 0.88012 0.89117 0.94014 0.96582 1.01676 1.02634 1.02949 1.04994 1.06015 1.09692 1.13880 1.17518 1.21798 1.27423 1.35232 1.38901 1.56706 1.63830 1.71308 1.74851 7.82497 13.86680 22.21126 22.45266 22.48687 22.51394 22.55742 22.63089 22.65501 22.74288 31.32156 41.44067 41.48240 41.52712 41.54507</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.03997 0.97086 0.73030 1.03123 1.04268 0.34501 0.71486 0.81512 0.00457 0.02570 0.02111 1.21684 0.78885 1.38311 0.90687 1.35695 0.52280 0.15700 0.54472 0.01153 0.00370 0.01656 1.13239 0.85929 0.95021 0.89548 0.98443 1.17611 1.25629 0.17898 0.37934 0.47433 1.13255 0.85913 0.97774 0.86061 1.29586 1.06192 1.01291 0.42847 0.22571 0.37567 1.13277 0.85880 0.99277 0.93205 1.31180 0.92959 1.04308 0.40752 0.21390 0.36881 1.13279 0.85876 0.99356 0.93956 0.90153 1.34913 1.03073 0.17883 0.42733 0.36437 1.15967 0.83047 0.89464 0.64537 0.96654 0.97279 0.96665 0.10223 0.12338 0.31031 1.17433 0.81388 0.75595 0.45535 0.89928 0.92248 0.79594 -0.07149 -0.27114 0.23454 1.17439 0.81393 0.76174 0.39385 0.86540 0.84656 0.85264 -0.20566 -0.22180 0.20830 1.17437 0.81389 0.75513 0.62104 0.90091 0.99170 0.72307 0.13413 0.18822 0.18850 1.17440 0.81387 0.75899 0.56946 0.93290 0.94131 0.73167 0.06856 0.09610 0.18744 1.17451 0.81395 0.73307 0.78408 0.83640 0.89335 0.79036 0.09199 0.12363 0.26748 1.17451 0.81395 0.74359 0.67558 0.92684 0.77925 0.82165 -0.08913 -0.02034 0.25827 1.17458 0.81386 0.80242 0.23599 0.88261 0.83507 0.74027 0.06720 0.09060 0.17202 1.17437 0.81431 0.75277 0.67620 0.67394 0.96975 0.98349 0.06465 0.18560 0.20170 0.49750 0.16870 0.50571 0.18875 0.51233 0.24901 0.50901 0.24184 0.50908 0.24201</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">I Br O O O O N C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.258596 0.091059 -0.286856 -0.230582 -0.191099 -0.176594 0.027957 0.290884 0.510652 -0.490971 -0.274704 -0.508832 -0.084169 0.185381 -0.496780 0.333802 0.305542 0.238660 0.249149 0.248904</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">-1.58163138e+00 -1.52815281e+00 -1.11569125e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0201 -3.8842 -0.2836</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5972</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.4594 -119.0657 -108.4890</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3477 0.3265 -0.4338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8786 -10.7277 -0.1509 -4.3477 0.3265 -0.4338</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-268.7197 126.3194 10.3868 -51.2863 1.3124 -2.8064 -56.1245 65.7567 1.3017 -1.9134</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3865.8336 -2467.8422 -144.1509 192.7106 -39.3902 291.2991 -34.7908 -56.8877 -36.6902 -1205.5806 -766.6554 -444.2884 -17.4972 -22.4344 116.7159</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">-687.3972572</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.419E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.006E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.08798,-7.9757646,-0.1122153,-3.2323984,0.242771,-0.3225208</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H5Br1I1N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5816314 -1.5281528 -0.1115691</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.62154547"
                        y3="-1.64865691"
                        z3="0.03614184">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000096974 -0.000057639 -0.000018351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000050971 -0.000021066 -0.000000696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000141946 -0.000152930 0.000025615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000066415 0.000216779 0.000069101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033077 -0.000231953 -0.000175559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000241966 -0.000239343 -0.000128641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000269234 0.000684453 0.000437854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000241863 -0.000117096 0.000043569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000486225 -0.000619589 -0.000128410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000385826 0.000218537 0.000001795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000106247 0.000114235 0.000007641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000375881 0.000336221 -0.000004535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000163921 -0.000000780 0.000011617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000267820 -0.000151862 -0.000151204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000114526 -0.000003350 0.000014256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016864 0.000040362 0.000000894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005685 -0.000010315 -0.000001440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012720 -0.000011582 0.000001511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014353 0.000001898 -0.000004626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018735 0.000005020 -0.000000390</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.77183174"
                        y3="-3.70569596"
                        z3="-0.1349714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.41764938"
                        y3="-0.45076786"
                        z3="-0.16237248"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.79671161"
                        y3="1.7948791"
                        z3="-0.05567707"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.87223782"
                        y3="2.85384726"
                        z3="0.13759277"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.57556199"
                        y3="1.35622539"
                        z3="0.14845791"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.3261055"
                        y3="1.64535635"
                        z3="0.11096758"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.08478761"
                        y3="0.05853635"
                        z3="-0.06196275"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.30989417"
                        y3="0.53674391"
                        z3="0.03641972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.02814403"
                        y3="0.9834429"
                        z3="0.00738931"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.79730714"
                        y3="-1.32421345"
                        z3="-0.10244164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.63866751"
                        y3="-0.85600793"
                        z3="-0.00271981"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.53900146"
                        y3="-1.76488386"
                        z3="-0.07294277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48578482"
                        y3="0.58170792"
                        z3="-0.09024395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.83993039"
                        y3="-0.02736971"
                        z3="-0.19608901"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.23540736"
                        y3="2.0560829"
                        z3="0.03936257"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.6173921"
                        y3="-2.04292959"
                        z3="-0.15640646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.40937314"
                        y3="-0.96432722"
                        z3="-0.2606847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.02245066"
                        y3="0.61419604"
                        z3="-1.0739646"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.08940842"
                        y3="0.53063239"
                        z3="0.72154491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.89836999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5BrINO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20IBrOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297890</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H5BrINO4)]</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="I"
                        id="a1"
                        x3="3.62155"
                        y3="-1.64866"
                        z3="0.03614"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.77183"
                        y3="-3.7057"
                        z3="-0.13497"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.41765"
                        y3="-0.45077"
                        z3="-0.16237"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.79671"
                        y3="1.79488"
                        z3="-0.05568"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.87224"
                        y3="2.85385"
                        z3="0.13759"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.57556"
                        y3="1.35623"
                        z3="0.14846"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.32611"
                        y3="1.64536"
                        z3="0.11097"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.08479"
                        y3="0.05854"
                        z3="-0.06196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.30989"
                        y3="0.53674"
                        z3="0.03642"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.02814"
                        y3="0.98344"
                        z3="0.00739"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.79731"
                        y3="-1.32421"
                        z3="-0.10244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.63867"
                        y3="-0.85601"
                        z3="-0.00272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5390"
                        y3="-1.76488"
                        z3="-0.07294"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48579"
                        y3="0.58171"
                        z3="-0.09024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.83993"
                        y3="-0.02737"
                        z3="-0.19609"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.23541"
                        y3="2.05608"
                        z3="0.03936"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.61739"
                        y3="-2.04293"
                        z3="-0.15641"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.40937"
                        y3="-0.96433"
                        z3="-0.26069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.02245"
                        y3="0.6142"
                        z3="-1.07397"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.08941"
                        y3="0.53063"
                        z3="0.72155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="C8H5BrINO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.89836999999994</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/C8H5BrINO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20IBrOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/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-26825.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=000297890-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297890</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">127 79 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">126.9004000 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">5 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.000722 0.000206 0.020678 0.005127</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.188176e-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">872.3997862315</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="I"
                                 id="a1"
                                 x3="3.621545"
                                 y3="-1.648657"
                                 z3="0.036142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.771832"
                                 y3="-3.705696"
                                 z3="-0.134971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.417649"
                                 y3="-0.450768"
                                 z3="-0.162372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.796712"
                                 y3="1.794879"
                                 z3="-0.055677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.872238"
                                 y3="2.853847"
                                 z3="0.137593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.575562"
                                 y3="1.356225"
                                 z3="0.148458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.326106"
                                 y3="1.645356"
                                 z3="0.110968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.084788"
                                 y3="0.058536"
                                 z3="-0.061963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.309894"
                                 y3="0.536744"
                                 z3="0.03642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.028144"
                                 y3="0.983443"
                                 z3="0.007389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.797307"
                                 y3="-1.324213"
                                 z3="-0.102442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.638668"
                                 y3="-0.856008"
                                 z3="-0.00272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.539001"
                                 y3="-1.764884"
                                 z3="-0.072943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.485785"
                                 y3="0.581708"
                                 z3="-0.090244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.83993"
                                 y3="-0.02737"
                                 z3="-0.196089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.235407"
                                 y3="2.056083"
                                 z3="0.039363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.617392"
                                 y3="-2.04293"
                                 z3="-0.156406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.409373"
                                 y3="-0.964327"
                                 z3="-0.260685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.022451"
                                 y3="0.614196"
                                 z3="-1.073965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.089408"
                                 y3="0.530632"
                                 z3="0.721545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H5BrINO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.89836999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5BrINO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20IBrOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.518743 0.000000 7.143150 5.305380 0.000000 7.284257 6.557219 2.332354 0.000000 4.831450 6.656785 6.244467 4.791436 0.000000 3.007332 5.793469 7.229581 6.390615 2.268105 0.000000 3.540379 5.577635 6.120390 5.127708 1.291184 1.283021 0.000000 5.007365 4.197834 2.389919 2.438362 4.074014 4.842224 3.765913 0.000000 3.181149 4.279858 4.833670 4.295998 2.386511 2.411919 1.505744 2.443944 0.000000 4.499890 4.759018 3.684362 2.885719 2.669610 3.625681 2.447724 1.405973 1.410932 0.000000 4.432914 2.852142 2.762732 3.705205 4.963897 5.135142 4.315043 1.412897 2.814736 2.434944 0.000000 2.135791 2.981546 5.075042 5.167456 3.719848 2.944213 2.596597 2.873519 1.431566 2.482326 2.482566 0.000000 3.086663 1.955712 4.170129 4.878442 4.811915 4.360165 3.854517 2.441653 2.429759 2.807385 1.407402 1.428375 0.000000 6.503075 5.384784 1.392688 1.252858 4.920050 6.115291 4.932153 1.495761 3.798058 2.492172 2.546300 4.368730 3.828332 0.000000 8.618530 6.710119 1.484347 2.741359 7.312042 8.535429 7.365078 3.758518 6.180018 4.921019 4.246572 6.534238 5.653938 2.433963 0.000000 5.348008 5.851754 4.056065 2.576343 2.255714 3.876234 2.595221 2.172995 2.167107 1.092949 3.429612 3.463265 3.900270 2.693470 5.059431 0.000000 5.257279 2.910952 2.403319 4.016182 6.020164 6.214014 5.406119 2.169964 3.906521 3.422203 1.091790 3.469053 2.175846 2.765359 3.801159 4.330140 0.000000 9.061672 6.763003 2.059217 3.805423 8.231582 9.288779 8.172283 4.448345 6.891301 5.729162 4.628792 7.053592 6.004939 3.311592 1.098329 5.998569 3.943777 0.000000 9.003972 7.288134 2.130854 2.717506 7.349874 8.716120 7.514562 4.103425 6.429428 5.123356 4.749013 6.905040 6.131216 2.720926 1.102537 5.121946 4.415502 1.817379 0.000000 9.005542 7.282460 2.130548 2.731089 7.362258 8.723058 7.523647 4.107766 6.435876 5.131418 4.747793 6.907557 6.130220 2.727721 1.102569 5.133585 4.410092 1.817156 1.798700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H5BrINO4</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="I"
                                 id="a1"
                                 x3="2.725537"
                                 y3="0.102823"
                                 z3="-0.000592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.594017"
                                 y3="-2.696852"
                                 z3="0.000548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.360417"
                                 y3="-0.799317"
                                 z3="-0.001432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.417071"
                                 y3="1.532346"
                                 z3="0.00251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.254685"
                                 y3="3.905609"
                                 z3="-0.002575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.810311"
                                 y3="2.967501"
                                 z3="0.004269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.53026"
                                 y3="2.880419"
                                 z3="-0.000903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.274816"
                                 y3="0.367721"
                                 z3="0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.121084"
                                 y3="1.522842"
                                 z3="-0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.531496"
                                 y3="1.561134"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.598665"
                                 y3="-0.872883"
                                 z3="0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.597503"
                                 y3="0.284692"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.19165"
                                 y3="-0.905892"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.76767"
                                 y3="0.46093"
                                 z3="0.00131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.844739"
                                 y3="-0.807909"
                                 z3="-0.001789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.040934"
                                 y3="2.528093"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.17532"
                                 y3="-1.799961"
                                 z3="0.000629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-6.118424"
                                 y3="-1.871535"
                                 z3="-0.012869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-6.22538"
                                 y3="-0.286526"
                                 z3="-0.895578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.225237"
                                 y3="-0.305714"
                                 z3="0.90302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H5BrINO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.89836999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5BrINO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20IBrOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4119230 0.2055921 0.1372649</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= 4851 NPrTT= 24610 LenC2= 4493 LenP2D= 15382.</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= 162 RedAO= T EigKep= 5.35D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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="8">Defaulting to unpruned grid for atomic number 53.</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= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20.</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">-687.028912856510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.014818663555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014094192954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.709995782344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.304822881211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.964554511672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.254558729328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.825842623505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138711888168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.381862274584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.556019651079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.384868118305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003005843720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.395503722631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010635604326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.396915020957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001411298326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397142264909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227243952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397192899651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050634742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397208891841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015992190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397224849052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015957211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397240952723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016103671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397244643173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003690450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397244813746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397244836215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397244839596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397244840052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397244840124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.397244840136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.397244840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.676302571988e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.343051260598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.115623972328e+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=89431024.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99526 IEndB=       99526 NGot=   402653184 MDV=   315387453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387453 LenY=   315360768</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=  13203 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652818 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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=89337816.</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= 13203 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="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 0 Test12= 9.17D-15 1.59D-09 XBig12= 6.94D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 62 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 9.80D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 4.80D+00 3.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 7.91D-03 1.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 2.54D-06 2.80D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 1.91D-10 2.27D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 5.41D-14 5.54D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.14D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 319 with 63 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 158.80 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">239.108 -7.594 180.839 0.008 0.000 56.460</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">493.664 -60.476 391.844 0.197 -0.053 81.374</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">PT896.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T05:59:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.83452 -18.81844 -18.81386 -18.78605 -14.22904 -10.05750 -10.01342 -10.01013 -10.00987 -9.97178 -9.97064 -9.96601 -9.96099 -1.12878 -1.03502 -0.97237 -0.95716 -0.85596 -0.79566 -0.77137 -0.72975 -0.69352 -0.67993 -0.65161 -0.60342 -0.57217 -0.53607 -0.51131 -0.48694 -0.48571 -0.47854 -0.45987 -0.44843 -0.44264 -0.42408 -0.41856 -0.40074 -0.39665 -0.37619 -0.37540 -0.35971 -0.33026 -0.31558 -0.30125 -0.29594 -0.28383 -0.28237 -0.27676 -0.26281 -0.26244 -0.25581 -0.24747 -0.22674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.15447 -0.12150 -0.11070 -0.07937 -0.06194 -0.03259 0.01540 0.02393 0.02998 0.03324 0.04485 0.05033 0.05336 0.06666 0.07102 0.07885 0.11272 0.12686 0.13617 0.15474 0.15531 0.16036 0.16169 0.18939 0.19811 0.20530 0.20887 0.21999 0.24060 0.24435 0.25166 0.27882 0.28489 0.28497 0.28900 0.29986 0.31037 0.33332 0.33861 0.35512 0.35716 0.36187 0.36303 0.38317 0.40271 0.40736 0.41669 0.43816 0.44843 0.45233 0.46102 0.47163 0.47867 0.50320 0.52485 0.52832 0.53266 0.57615 0.59129 0.60877 0.62922 0.65405 0.65714 0.67086 0.69109 0.71948 0.72511 0.74291 0.75655 0.78032 0.80206 0.80377 0.82471 0.83551 0.88014 0.89119 0.94017 0.96586 1.01677 1.02634 1.02949 1.05003 1.06018 1.09696 1.13881 1.17525 1.21802 1.27428 1.35231 1.38903 1.56706 1.63830 1.71306 1.74853 7.82500 13.86681 22.21126 22.45266 22.48686 22.51394 22.55742 22.63089 22.65502 22.74288 31.32156 41.44067 41.48239 41.52711 41.54508</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">I Br O O O O N C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.258567 0.091091 -0.286855 -0.230573 -0.191096 -0.176595 0.027950 0.290669 0.510527 -0.490874 -0.274543 -0.508716 -0.084131 0.185369 -0.496836 0.333758 0.305503 0.238666 0.249176 0.248941</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">I Br O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.258567 0.091091 -0.286855 -0.230573 -0.191096 -0.176595 0.027950 0.290669 0.510527 -0.157115 0.030961 -0.508716 -0.084131 0.185369 0.239947</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">-1.07120184e+00 -1.92415581e+00 -1.97998065e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39107747e+02 -7.59418592e+00 1.80839058e+02 8.03172611e-03 -3.61222774e-04 5.64604050e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-57.8833 -5.3122 -0.0006 -0.0004 0.0003 1.8102 1.9773 28.6079 45.1904</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">-57.8709 28.6052 45.1902 83.3548 92.5419 101.4491 127.7408 165.3823 170.9539 185.2199 189.0436 248.6163 265.6114 291.3114 329.6134 331.6599 439.1454 482.9332 503.9932 522.8851 576.3334 665.4236 687.5208 698.2450 721.9767 735.9849 780.3430 832.3890 940.8693 944.6975 978.6842 994.2631 1092.2856 1105.6892 1115.6349 1152.0773 1171.4306 1185.0465 1243.1297 1339.2433 1362.0372 1378.5406 1421.4595 1431.4841 1453.2881 1462.1947 1544.2923 1588.8499 1632.7263 3009.6098 3113.6080 3157.3713 3183.2634 3194.3524</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">16.2765 14.5961 6.9048 2.5341 5.8811 1.4233 69.3739 25.6456 5.0036 4.6446 14.7260 5.4468 15.4490 7.9467 6.5275 11.7959 8.6019 5.8416 8.4237 5.5935 6.3878 8.7647 11.4458 7.1447 4.0688 9.1263 9.6168 9.3875 1.4929 9.4902 1.4276 7.6820 5.2776 1.9806 1.2637 1.5223 1.9706 14.0914 3.0519 3.8279 4.7467 5.5455 1.8536 2.1583 1.0489 1.0514 9.7512 6.7839 10.4680 1.0295 1.1049 1.1051 1.0915 1.0932</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0321 0.0070 0.0083 0.0104 0.0297 0.0086 0.6670 0.4133 0.0862 0.0939 0.3101 0.1984 0.6422 0.3973 0.4178 0.7645 0.9774 0.8027 1.2607 0.9010 1.2501 2.2866 3.1876 2.0524 1.2496 2.9126 3.4503 3.8322 0.7786 4.9901 0.8057 4.4743 3.7099 1.4267 0.9267 1.1905 1.5932 11.6594 2.7787 4.0451 5.1882 6.2091 2.2067 2.6058 1.3052 1.3244 13.7015 10.0901 16.4415 5.4943 6.3110 6.4910 6.5166 6.5723</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.0140 1.0762 0.6912 0.0072 0.4572 0.3262 0.4761 0.5905 7.0979 0.4068 1.2020 5.5276 2.3228 8.9456 19.2458 1.3617 1.7000 6.0771 12.9599 0.2602 8.0447 3.0061 43.9514 19.6833 17.2864 7.7183 0.5559 8.7657 12.5333 13.9685 17.0828 74.3791 255.0818 60.1223 0.0201 73.4376 19.8428 221.6278 315.5559 14.0790 58.0175 13.2776 114.0435 17.5709 16.0664 12.3254 16.0936 61.5018 176.6792 32.9157 21.4625 12.0735 20.9013 2.7474</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">53 35 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.62 0.00 0.00 -0.77 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.21 0.00 0.00 0.20 0.00 0.00 0.06 0.00 0.00 -0.37 0.00 0.00 -0.17 0.00 0.00 -0.22 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.35 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 0.43 -0.09 -0.04 0.37 0.09 0.04 0.37 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 0.46 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 -0.26 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.62 0.01 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                        <array dataType="xsd:double" id="a1.20" size="3">-0.000079264 -0.000052894 -0.000026314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000027513 0.000010863 -0.000005166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000031159 -0.000144624 0.000032536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000056192 0.000212365 0.000064134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000050162 -0.000214641 -0.000174763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000266807 -0.000291268 -0.000136840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000272093 0.000722311 0.000445332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000224060 -0.000075759 0.000037153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000449079 -0.000688199 -0.000135256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000433418 0.000154335 0.000008779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000171100 0.000165599 0.000004630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000349014 0.000362568 0.000033291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000176006 -0.000014690 0.000002316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000205079 -0.000151115 -0.000149202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000074560 -0.000009673 0.000015949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000052434 0.000035371 -0.000006508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000053301 -0.000013683 -0.000000219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000013691 -0.000016229 0.000002591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000044889 -0.000001177 0.000000612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000042264 0.000010540 -0.000013053</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.771832"
                        y3="-3.705696"
                        z3="-0.134971"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.417649"
                        y3="-0.450768"
                        z3="-0.162372"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.796712"
                        y3="1.794879"
                        z3="-0.055677"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.872238"
                        y3="2.853847"
                        z3="0.137593"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.575562"
                        y3="1.356225"
                        z3="0.148458"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.326106"
                        y3="1.645356"
                        z3="0.110968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.084788"
                        y3="0.058536"
                        z3="-0.061963"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.309894"
                        y3="0.536744"
                        z3="0.03642"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.028144"
                        y3="0.983443"
                        z3="0.007389"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.797307"
                        y3="-1.324213"
                        z3="-0.102442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.638668"
                        y3="-0.856008"
                        z3="-0.00272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.539001"
                        y3="-1.764884"
                        z3="-0.072943"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.485785"
                        y3="0.581708"
                        z3="-0.090244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.83993"
                        y3="-0.02737"
                        z3="-0.196089"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.235407"
                        y3="2.056083"
                        z3="0.039363"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.617392"
                        y3="-2.04293"
                        z3="-0.156406"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.409373"
                        y3="-0.964327"
                        z3="-0.260685"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.022451"
                        y3="0.614196"
                        z3="-1.073965"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.089408"
                        y3="0.530632"
                        z3="0.721545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.89836999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5BrINO4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,10,8,13,9,12,14,2,1,7,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20IBrOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;;s7;s8s9;s8;s1s9;s2s11s12;s3s4s8;s3;s10;s11;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
