<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.95921"
                        y3="0.02343"
                        z3="0.17996"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.10365"
                        y3="-0.30873"
                        z3="-2.45591"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.57658"
                        y3="2.32648"
                        z3="-0.07818"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.57635"
                        y3="-2.27325"
                        z3="0.49626"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.16789"
                        y3="0.0300"
                        z3="0.23598"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26927"
                        y3="0.02877"
                        z3="0.22562"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.98741"
                        y3="1.20801"
                        z3="0.03246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.98727"
                        y3="-1.16199"
                        z3="0.32824"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.96884"
                        y3="-0.12387"
                        z3="-0.98754"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98036"
                        y3="0.1799"
                        z3="1.42593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.40738"
                        y3="0.67707"
                        z3="0.02405"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.40728"
                        y3="-0.64962"
                        z3="0.18915"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36521"
                        y3="-0.12696"
                        z3="-1.01276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37786"
                        y3="0.17793"
                        z3="1.40937"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05239"
                        y3="0.02506"
                        z3="0.19453"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4427"
                        y3="0.2985"
                        z3="2.3684"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.23555"
                        y3="1.35925"
                        z3="-0.1049"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.23532"
                        y3="-1.34281"
                        z3="0.23061"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.89893"
                        y3="-0.24612"
                        z3="-1.9598"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.93122"
                        y3="0.29564"
                        z3="2.34403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <formula concise="C10H5BrClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.46949999999987</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/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/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-7458.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=000291805.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">000291805</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">79 35 16 16 14 12 12 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">78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 3 0 0 2 0 0 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 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">15 9 7 8 6 7 8 9 10 11 12 13 14 16 12 17 18 15 19 15 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.9069 1.7143 1.1967 1.1967 1.4372 1.4494 1.4494 1.4087 1.4033 1.516 1.516 1.3966 1.3976 1.0915 1.3369 1.0807 1.0807 1.3975 1.0936 1.3979 1.0925</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 6 7 5 5 9 3 3 5 4 4 5 2 2 6 6 6 14 7 7 12 8 8 11 9 9 15 10 10 15 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">7 8 8 9 10 10 5 11 11 5 12 12 6 13 13 14 16 16 12 17 17 11 18 18 15 19 19 15 20 20 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">124.4087 124.407 110.9595 120.1912 120.0306 119.7782 125.3469 130.42 104.2252 125.3469 130.4194 104.2257 119.9137 119.2685 120.8178 119.7626 120.0426 120.1948 110.291 119.8271 129.8819 110.2905 119.8279 129.8816 118.4125 120.2544 121.3331 119.534 119.7464 120.7196 119.0144 119.2907 121.6949</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="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 3 3 5 5 4 4 5 5 2 2 6 6 6 6 16 16 7 7 17 17 9 9 19 19 10 10 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">9 10 9 10 3 11 3 11 4 12 4 12 2 13 2 13 14 16 14 16 12 17 12 17 11 18 11 18 15 19 15 19 15 20 15 20 8 18 8 18 1 14 1 14 1 13 1 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-87.0869 92.9116 86.968 -93.0334 -5.2857 175.6463 179.9648 0.8967 5.3093 -175.6285 -179.941 -0.8788 -0.0005 179.9991 -179.9991 0.0006 -179.9979 0.0008 0.0006 179.9994 -179.5643 0.4721 -0.5627 179.4736 179.5052 -0.5486 0.51 -179.5438 179.9983 -0.0002 -0.0013 -179.9998 -0.001 179.9985 -179.9998 -0.0003 0.0331 -179.9061 179.992 0.0528 -179.9971 0.0009 0.0013 179.9994 179.9983 0.0003 -0.0012 -179.9992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</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= 5356 NPrTT= 27110 LenC2= 4984 LenP2D= 17038.</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= 169 RedAO= T EigKep= 5.75D-04 NBF= 169</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 112</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">0.00239 0.00955 0.01109 0.01295 0.01710 0.01774 0.02069 0.02077 0.02100 0.02108 0.02121 0.02122 0.02128 0.02158 0.02654 0.04453 0.04919 0.13641 0.15788 0.15981 0.15997 0.16021 0.17007 0.18113 0.21400 0.22702 0.23132 0.24205 0.24855 0.24970 0.25041 0.25060 0.26413 0.28260 0.29551 0.29702 0.30410 0.32887 0.34429 0.34615 0.34658 0.35906 0.35912 0.37602 0.39716 0.41957 0.42047 0.44623 0.45730 0.46591 0.49629 0.56482 0.70195 1.06393</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.82496983D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00052824 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000376 0.00000376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">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 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">3.69783 3.42396 2.36194 2.36501 2.70100 2.71277 2.70916 2.67654 2.67228 2.84469 2.84487 2.66115 2.66377 2.06734 2.57042 2.05991 2.05991 2.66429 2.06439 2.66530 2.06498 2.18509 2.17781 1.92028 2.12100 2.09339 2.06872 2.19703 2.24050 1.84545 2.19657 2.23975 1.84685 2.09687 2.06441 2.12170 2.11395 2.07431 2.09493 1.90644 2.11982 2.25688 1.90554 2.12026 2.25738 2.06511 2.10020 2.11779 2.07245 2.10284 2.10786 2.07373 2.08538 2.12406 -1.17237 1.98343 1.96465 -1.16274 -0.04381 3.11806 3.10178 -0.01954 0.02753 -3.12006 -3.11804 0.01755 -0.03678 3.12729 3.09080 -0.02831 3.13827 -0.00152 0.01046 -3.12933 -3.10654 0.02568 0.01411 -3.13686 3.12698 -0.01339 -0.00841 3.13440 -3.09637 0.03163 0.02315 -3.13204 0.01164 -3.13829 -3.13178 0.00148 -0.00351 3.13674 -3.13477 0.00548 3.13661 -0.00002 0.00876 -3.12787 3.12952 -0.01708 -0.00371 3.13288</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00005 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00005 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00000 0.00038 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00009 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00005 0.00010 -0.00001 0.00004 0.00004 -0.00001 0.00001 -0.00007 0.00004 0.00009 -0.00013 -0.00007 0.00002 0.00004 -0.00007 0.00004 0.00004 -0.00013 -0.00009 0.00021 -0.00004 0.00008 -0.00004 -0.00002 0.00008 -0.00006 -0.00001 0.00009 -0.00008 -0.00009 0.00005 0.00004 0.00015 -0.00005 -0.00010 0.00009 0.00002 -0.00010 0.00084 0.00087 0.00040 0.00043 0.00006 -0.00026 0.00044 0.00012 0.00002 0.00025 -0.00037 -0.00014 0.00004 0.00012 0.00001 0.00008 -0.00005 0.00000 -0.00002 0.00003 -0.00039 -0.00041 -0.00006 -0.00008 0.00034 0.00032 0.00010 0.00007 -0.00001 -0.00003 -0.00008 -0.00010 -0.00005 0.00000 -0.00010 -0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00006 0.00001 -0.00003 0.00003 0.00012 0.00005 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00005 0.00013 -0.00002 0.00003 0.00002 -0.00006 0.00005 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00003 -0.00006 0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00006 0.00006 0.00000 0.00004 0.00002 -0.00006 -0.00003 0.00001 0.00001 0.00003 -0.00013 0.00010 0.00003 -0.00010 0.00007 0.00006 -0.00007 0.00001 0.00004 -0.00002 -0.00002 0.00007 -0.00001 -0.00005 0.00009 0.00003 0.00025 0.00020 0.00040 0.00022 0.00025 0.00007 0.00023 -0.00015 0.00037 0.00000 -0.00021 0.00020 -0.00016 0.00025 0.00002 0.00002 -0.00004 -0.00004 -0.00031 -0.00015 -0.00012 0.00004 -0.00047 -0.00046 -0.00008 -0.00007 0.00015 0.00020 -0.00025 -0.00020 -0.00016 -0.00007 -0.00017 -0.00008 0.00013 0.00011 -0.00005 -0.00006 0.00015 0.00004 0.00010 -0.00001 0.00005 0.00017 -0.00004 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00002 0.00036 -0.00001 0.00001 -0.00006 0.00005 0.00016 -0.00003 0.00012 0.00005 -0.00005 0.00005 0.00001 -0.00003 -0.00004 0.00005 0.00005 0.00011 -0.00001 0.00005 0.00005 0.00005 0.00003 -0.00009 -0.00003 0.00011 -0.00009 -0.00004 0.00002 0.00003 -0.00013 0.00010 0.00003 -0.00009 -0.00007 0.00015 -0.00007 0.00009 -0.00002 0.00001 -0.00004 0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00019 -0.00007 -0.00012 0.00015 0.00001 -0.00016 0.00093 0.00090 0.00065 0.00063 0.00045 -0.00005 0.00069 0.00019 0.00024 0.00010 0.00000 -0.00014 -0.00017 0.00031 -0.00015 0.00034 -0.00004 0.00002 -0.00006 -0.00001 -0.00070 -0.00056 -0.00018 -0.00004 -0.00012 -0.00014 0.00002 0.00000 0.00015 0.00017 -0.00033 -0.00030 -0.00021 -0.00007 -0.00027 -0.00013 0.00010 0.00012 -0.00005 -0.00004 0.00009 0.00005 0.00007 0.00002 0.00017 0.00022 0.00004 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">3.69785 3.42432 2.36193 2.36502 2.70094 2.71282 2.70932 2.67652 2.67240 2.84474 2.84482 2.66120 2.66378 2.06731 2.57038 2.05997 2.05997 2.66440 2.06438 2.66535 2.06503 2.18514 2.17784 1.92020 2.12097 2.09350 2.06863 2.19699 2.24052 1.84548 2.19644 2.23985 1.84688 2.09677 2.06434 2.12185 2.11388 2.07440 2.09490 1.90645 2.11977 2.25692 1.90557 2.12025 2.25737 2.06509 2.10018 2.11784 2.07264 2.10277 2.10774 2.07389 2.08539 2.12390 -1.17144 1.98433 1.96530 -1.16211 -0.04335 3.11801 3.10248 -0.01934 0.02777 -3.11996 -3.11804 0.01742 -0.03695 3.12760 3.09065 -0.02798 3.13823 -0.00150 0.01040 -3.12934 -3.10723 0.02513 0.01392 -3.13690 3.12686 -0.01353 -0.00840 3.13440 -3.09622 0.03180 0.02282 -3.13234 0.01143 -3.13837 -3.13204 0.00135 -0.00341 3.13686 -3.13483 0.00544 3.13670 0.00003 0.00883 -3.12784 3.12969 -0.01686 -0.00368 3.13296</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">0.000060 0.000016 0.002698 0.000528</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.383177e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">15 9 7 8 6 7 8 9 10 11 12 13 14 16 12 17 18 15 19 15 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.9568 1.8119 1.2499 1.2515 1.4293 1.4355 1.4336 1.4164 1.4141 1.5053 1.5054 1.4082 1.4096 1.094 1.3602 1.0901 1.0901 1.4099 1.0924 1.4104 1.0927</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 6 7 5 5 9 3 3 5 4 4 5 2 2 6 6 6 14 7 7 12 8 8 11 9 9 15 10 10 15 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">7 8 8 9 10 10 5 11 11 5 12 12 6 13 13 14 16 16 12 17 17 11 18 18 15 19 19 15 20 20 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">125.1963 124.7792 110.024 121.5241 119.9424 118.5287 125.8804 128.3713 105.7366 125.854 128.3281 105.8169 120.1415 118.2821 121.5643 121.1204 118.849 120.0305 109.2311 121.4565 129.3097 109.1795 121.4819 129.3386 118.3222 120.3326 121.3406 118.7426 120.484 120.7716 118.8162 119.4837 121.6995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 3 3 5 5 4 4 5 5 2 2 6 6 6 6 16 16 7 7 17 17 9 9 19 19 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">9 10 9 10 3 11 3 11 4 12 4 12 2 13 2 13 14 16 14 16 12 17 12 17 11 18 11 18 15 19 15 19 15 20 15 20 8 18 8 18 1 14 1 14 1 13 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-67.1719 113.6421 112.566 -66.62 -2.51 178.6514 177.7192 -1.1195 1.5773 -178.7663 -178.6506 1.0057 -2.1075 179.1804 177.0897 -1.6223 179.8096 -0.0871 0.5993 -179.2974 -177.9915 1.4715 0.8083 -179.7287 179.1628 -0.7674 -0.4821 179.5877 -177.4087 1.8121 1.3265 -179.4527 0.667 -179.8109 -179.4375 0.0846 -0.2013 179.7217 -179.6093 0.3138 179.7145 -0.0009 0.5019 -179.2135 179.308 -0.9784 -0.2127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.95921"
                                 y3="0.023433"
                                 z3="0.179964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.103647"
                                 y3="-0.308728"
                                 z3="-2.455908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.576583"
                                 y3="2.326481"
                                 z3="-0.078183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.576349"
                                 y3="-2.273249"
                                 z3="0.496263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.167887"
                                 y3="0.030003"
                                 z3="0.235978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.26927"
                                 y3="0.028771"
                                 z3="0.225622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.987405"
                                 y3="1.208013"
                                 z3="0.032463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.987271"
                                 y3="-1.161985"
                                 z3="0.328235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.968839"
                                 y3="-0.123874"
                                 z3="-0.987544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.980364"
                                 y3="0.1799"
                                 z3="1.425933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.407375"
                                 y3="0.677071"
                                 z3="0.024045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.407277"
                                 y3="-0.649622"
                                 z3="0.189152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.365205"
                                 y3="-0.12696"
                                 z3="-1.012762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.377858"
                                 y3="0.177929"
                                 z3="1.409371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.052387"
                                 y3="0.025062"
                                 z3="0.194532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.442695"
                                 y3="0.298496"
                                 z3="2.368401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.235554"
                                 y3="1.359249"
                                 z3="-0.104896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.235318"
                                 y3="-1.342806"
                                 z3="0.230606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.898925"
                                 y3="-0.246118"
                                 z3="-1.959802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.931217"
                                 y3="0.295636"
                                 z3="2.34403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H5BrClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.46949999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/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">0.9699877 0.1936052 0.1878514</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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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="169">1.21373 0.79145 0.92959 1.35857 1.38097 0.15211 0.54390 0.52833 0.00764 0.01777 0.02551 0.74382 1.22403 0.97457 1.00947 1.09140 0.92162 1.79869 1.80201 1.78808 0.22705 0.22724 0.22789 0.87863 0.91538 0.74401 0.83076 0.93875 0.61545 1.13246 0.85917 0.98061 0.82372 1.30174 1.11301 0.98953 0.38240 0.20838 0.33591 1.13246 0.85917 0.98061 0.82373 1.30172 1.11540 0.98716 0.38237 0.21008 0.33424 1.15920 0.83093 0.81239 0.78572 0.94645 0.97053 1.16709 0.14510 0.11270 0.48505 1.17430 0.81404 0.75746 0.28490 0.80711 0.85685 0.93101 -0.14457 0.18362 -0.30353 1.17454 0.81406 0.79946 0.22739 0.90092 0.86044 0.73801 0.09590 0.08557 0.15247 1.17454 0.81406 0.79946 0.22736 0.90092 0.85872 0.73972 0.09590 0.08621 0.15181 1.17436 0.81381 0.75127 0.66567 0.92770 0.83553 0.83870 0.08262 0.25228 -0.01462 1.17439 0.81400 0.76000 0.52622 0.92817 0.75610 0.93469 0.06305 0.22508 0.14205 1.17443 0.81407 0.76501 0.53804 0.91471 0.94760 0.74415 0.12523 0.00559 0.21537 1.17443 0.81407 0.76501 0.53803 0.91470 0.94844 0.74331 0.12523 0.00762 0.21334 1.17433 0.81400 0.75230 0.51325 0.90422 0.79225 0.94117 -0.03655 0.20040 0.10779 1.17435 0.81408 0.75481 0.51307 0.92206 0.77959 0.93086 -0.01589 0.21499 0.09002 1.17447 0.81400 0.74899 0.66928 0.78777 0.81862 0.95177 -0.05711 0.26485 0.05980 0.51196 0.22695 0.51105 0.21156 0.51105 0.21157 0.50771 0.21640 0.51193 0.23075</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0682 0.1209 0.9595</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2831</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.3340 -115.6687 -95.2144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0063 -0.0525 2.6062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.7384 -16.5964 3.8580 -0.0063 -0.0525 2.6062</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-217.5838 3.1252 49.3042 -41.7793 1.2648 10.3625 -34.7607 4.0054 8.9263 0.8971</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4065.7162 -708.1467 -772.3714 -4.6503 -35.4236 -2.8302 -2.1466 -13.4615 -6.6615 -846.9307 -853.1248 -241.0773 -0.7964 -6.9706 0.0495</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.029869"
                                 y3="0.04347"
                                 z3="0.232324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.138034"
                                 y3="0.055965"
                                 z3="-2.621139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.595336"
                                 y3="2.242527"
                                 z3="-0.625732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.58018"
                                 y3="-2.164976"
                                 z3="1.043641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.174781"
                                 y3="0.0289"
                                 z3="0.17998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.254526"
                                 y3="0.027773"
                                 z3="0.180987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.001035"
                                 y3="1.124175"
                                 z3="-0.242442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.993705"
                                 y3="-1.071133"
                                 z3="0.597801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.995962"
                                 y3="0.064119"
                                 z3="-1.025265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.959442"
                                 y3="-0.027658"
                                 z3="1.40562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.420543"
                                 y3="0.645296"
                                 z3="-0.095009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.416676"
                                 y3="-0.624006"
                                 z3="0.393896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.404091"
                                 y3="0.080197"
                                 z3="-1.024799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.368721"
                                 y3="-0.034073"
                                 z3="1.435387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.07318"
                                 y3="0.030445"
                                 z3="0.215205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.391896"
                                 y3="-0.067658"
                                 z3="2.34002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.265834"
                                 y3="1.283234"
                                 z3="-0.353358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.257615"
                                 y3="-1.276946"
                                 z3="0.627822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.955711"
                                 y3="0.117282"
                                 z3="-1.966996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.902872"
                                 y3="-0.080231"
                                 z3="2.387559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H5BrClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.46949999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 5.663255 0.000000 7.033169 3.430346 0.000000 7.016282 4.616866 4.713080 0.000000 6.204888 3.093619 2.392945 2.392353 0.000000 4.775645 2.804688 2.996318 2.986380 1.429307 0.000000 7.129302 3.372668 1.249885 3.556634 1.435536 2.543412 0.000000 7.120851 4.021969 3.554726 1.251507 1.433626 2.536902 2.350626 0.000000 4.225443 1.811883 3.408800 3.985693 2.483139 1.416366 3.273915 3.586259 0.000000 4.236751 4.110533 3.975805 3.338987 2.461767 1.414109 3.578722 3.234577 2.432891 0.000000 8.478138 4.403648 2.482780 3.546984 2.344998 3.736796 1.505346 2.337088 4.550677 4.678571 0.000000 8.474418 4.710495 3.545974 2.483843 2.344812 3.734685 2.337757 1.505438 4.686034 4.530963 1.360210 0.000000 2.911429 2.771985 4.564028 5.019328 3.776565 2.465218 4.594247 4.826904 1.408221 2.829413 5.925387 6.032406 0.000000 2.921487 4.630278 5.014466 4.504224 3.759843 2.459099 4.821972 4.561558 2.819383 1.409608 6.026544 5.907922 2.463092 0.000000 1.956808 4.081737 5.234074 5.211520 4.248107 2.818863 5.210887 5.199345 2.419656 2.426593 6.530139 6.525218 1.409881 1.410415 0.000000 5.095638 4.969187 4.252262 3.157281 2.670126 2.165503 3.716947 3.119837 3.421609 1.093989 4.579559 4.313020 3.923365 2.174241 3.422535 0.000000 9.396284 5.103242 2.850612 4.588518 3.378227 4.721796 2.273086 3.407392 5.442812 5.667094 1.090058 2.217437 6.810729 6.996587 7.466852 5.547400 0.000000 9.389211 5.626200 4.587572 2.851344 3.377820 4.718196 3.408064 2.273444 5.668441 5.420643 2.217699 1.090060 6.996522 6.790083 7.457887 5.100192 2.741770 0.000000 3.024003 2.893262 5.198816 5.903130 4.655994 3.452281 5.343899 5.699758 2.174925 3.921815 6.666315 6.835981 1.092427 3.455963 2.187085 5.015749 7.490927 7.791600 0.000000 3.030587 5.722755 5.891435 5.123478 4.638164 3.448820 5.693488 5.306749 3.912098 2.178047 6.831919 6.648840 3.452347 1.092739 2.181828 2.511458 7.794999 7.470032 4.359352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9159410 0.1940194 0.1785768</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 167 167 167 167 167 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="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="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= 5356 NPrTT= 27110 LenC2= 4971 LenP2D= 16909.</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= 169 RedAO= T EigKep= 6.07D-04 NBF= 169</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 167 167 167 167 167 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">-1061.55669155910</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.38949157327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.167199985832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.77187234635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382380773085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.81440913778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042536791428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84204614632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027637008541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84594836218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003902215857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84633565613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000387293953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84635813615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022480022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84636256435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004428195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84636269018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84636271251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84636271856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84636271875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84636271897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.84636271895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1061.84636272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.049679337619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.500859918615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384904323659e+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=105746511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      106301 IEndB=      106301 NGot=   402653184 MDV=   299363089</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   299363089 LenY=   299334087</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=  14365 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">-8.13694116e-01 4.75629906e-02 3.77481013e-01</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">35 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018874357 -0.000042153 -0.000344755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022865892 -0.005014777 -0.039981739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023494622 0.076602015 -0.008609276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023498248 -0.076350458 0.010512213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095906 -0.000171103 -0.001166977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015686873 0.000508217 0.003991937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020306752 -0.084582908 0.010592886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020267427 0.084577530 -0.010613319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013486090 0.003583472 0.028370857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003042757 0.000145606 0.001207993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004979268 0.021823181 -0.002777610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005006257 -0.021849783 0.002656310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005598569 -0.000910346 -0.007302427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005012555 0.001660647 0.013239880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003378752 -0.000010264 -0.000139017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001803664 0.000047311 0.000406296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006905276 0.003273095 -0.000694610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006905624 -0.003343574 0.000178877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059251 0.000061297 0.000459061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176397 -0.000007006 0.000013422</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084582908</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023650158</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">-1061.86118628709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122644132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040154233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122409633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002344995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122685915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002762821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122687833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122691616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122691973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122691994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122691995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86122691996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1061.86122692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.048942077088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.476197633212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372991055530e+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=105746511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      106301 IEndB=      106301 NGot=   402653184 MDV=   299363089</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   299363089 LenY=   299334087</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=  14365 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="169">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169</array>
                     <array dataType="xsd:string" dictRef="x:label" size="169">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="169">-100.725145 -18.792026 -18.790917 -14.078027 -10.048023 -10.046948 -9.997433 -9.989071 -9.988669 -9.963012 -9.962505 -9.949072 -9.947334 -9.944157 -9.204047 -7.030101 -7.015950 -7.015527 -1.008103 -0.991056 -0.912285 -0.842087 -0.799371 -0.787333 -0.755792 -0.706165 -0.689230 -0.642448 -0.602162 -0.588716 -0.567220 -0.540963 -0.480949 -0.472035 -0.460869 -0.441932 -0.431385 -0.424530 -0.422829 -0.413847 -0.401175 -0.387297 -0.380039 -0.374263 -0.359301 -0.356189 -0.323224 -0.296750 -0.291746 -0.288118 -0.270884 -0.268582 -0.264028 -0.250116 -0.244540 -0.233445 -0.152446 -0.079218 -0.073450 -0.068600 -0.025756 -0.019904 -0.005455 0.037289 0.041223 0.051452 0.063510 0.078994 0.101072 0.104243 0.109461 0.123886 0.135182 0.142809 0.145213 0.160821 0.177892 0.198331 0.206551 0.208725 0.233571 0.246124 0.255330 0.272160 0.274084 0.293608 0.296851 0.301291 0.312344 0.319640 0.330431 0.333453 0.343235 0.348064 0.353599 0.356261 0.368425 0.370252 0.386560 0.389049 0.398977 0.402355 0.409480 0.423246 0.432093 0.436686 0.439980 0.450591 0.455240 0.484411 0.500969 0.503133 0.507811 0.525980 0.576829 0.586442 0.606366 0.611530 0.635329 0.671939 0.687742 0.698817 0.700072 0.719373 0.739467 0.748381 0.770323 0.787358 0.798097 0.822065 0.837755 0.872041 0.893799 0.905550 0.912344 0.931603 0.946008 1.000617 1.020988 1.030663 1.065947 1.136200 1.157016 1.175090 1.290849 1.313616 1.401850 1.470164 1.645827 1.677456 5.870577 5.891804 5.910880 7.444268 8.848940 22.221243 22.334031 22.410967 22.467662 22.483777 22.545323 22.606854 22.644517 22.652833 22.741985 31.508814 41.507331 41.517821 217.744924</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2926.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T18:35:35.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Cl O O N C C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.050444 0.041135 -0.126940 -0.126922 -0.415161 0.638812 0.151253 0.151297 -0.327320 -0.323742 -0.244195 -0.244174 -0.163160 -0.177953 -0.232431 0.261085 0.277391 0.277382 0.275883 0.257315</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="169">1.21518 0.78642 0.91876 1.35874 1.37880 0.16233 0.55076 0.53483 0.00726 0.01827 0.02564 0.74384 1.22400 0.97496 1.00964 1.09242 0.92908 1.79883 1.80253 1.78589 0.22737 0.22750 0.22859 0.87604 0.91853 0.70927 0.86581 0.96126 0.63438 1.13257 0.85908 0.98458 0.85081 1.30952 1.06332 0.98671 0.40076 0.23621 0.33418 1.13257 0.85909 0.98375 0.85149 1.30740 1.06331 0.98965 0.40318 0.24249 0.33436 1.15917 0.83097 0.81608 0.76108 0.95777 0.99403 1.14416 0.13647 0.13469 0.43617 1.17430 0.81408 0.75769 0.28780 0.80605 0.85713 0.93005 -0.14593 0.19390 -0.32896 1.17459 0.81409 0.79988 0.23957 0.89365 0.83631 0.74571 0.09206 0.08495 0.15680 1.17459 0.81408 0.79959 0.24072 0.89549 0.83138 0.74942 0.10034 0.09110 0.15220 1.17449 0.81382 0.74571 0.72163 0.91121 0.82767 0.79732 0.08470 0.25129 -0.03369 1.17440 0.81401 0.75938 0.53528 0.92381 0.75547 0.92975 0.06177 0.22804 0.13308 1.17445 0.81409 0.76510 0.54744 0.91457 0.91625 0.76154 0.11939 0.03208 0.19118 1.17445 0.81410 0.76473 0.54721 0.91272 0.91712 0.76341 0.11864 0.03576 0.19185 1.17436 0.81403 0.75421 0.52070 0.89909 0.78518 0.94144 -0.03116 0.20750 0.10443 1.17438 0.81410 0.75570 0.52323 0.91342 0.77304 0.93252 -0.01952 0.21989 0.09389 1.17454 0.81401 0.74961 0.67714 0.76675 0.81121 0.94375 -0.02276 0.26522 0.04439 0.51060 0.23051 0.50591 0.21588 0.50596 0.21589 0.50687 0.21321 0.51067 0.22980</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">Br Cl O O N C C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.043009 -0.009951 -0.157745 -0.167283 -0.370594 0.653895 0.162405 0.151087 -0.294144 -0.314995 -0.236089 -0.239988 -0.169783 -0.180663 -0.223863 0.258885 0.278207 0.278149 0.279923 0.259537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.36528949e-01 -8.62699787e-03 5.08443273e-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">-2.1262 -0.0219 1.2923</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4883</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.7094 -115.8646 -97.4603</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0143 -0.3075 4.2778</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9687 -16.1865 2.2178 -0.0143 -0.3075 4.2778</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-225.7072 -10.9148 54.0139 -42.9579 -2.9518 12.7917 -34.0345 -1.0970 10.8180 -5.1064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4123.8095 -638.4171 -897.2921 -7.9756 -45.4236 -6.2065 127.7090 -11.0465 92.7776 -862.3979 -885.4439 -268.5509 20.1378 -8.9180 -5.8800</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">-1061.8612269</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.874E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.965E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.3853855,-12.0342691,1.6488836,-0.0106009,-0.2285826,3.1804229</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H5Br1Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8365289 -0.008627 0.5084433</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.02986931"
                        y3="0.04347004"
                        z3="0.23232423">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012752 0.000002674 0.000009394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036152 -0.000003855 -0.000047938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005594 -0.000021748 -0.000029432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025932 0.000001308 0.000010095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000078452 0.000019454 -0.000021261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000037514 -0.000010291 -0.000034082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011530 0.000019410 0.000040292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000081068 -0.000025384 -0.000021624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000987 0.000029811 0.000071407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003519 -0.000000947 0.000064577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009466 -0.000057209 0.000009002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000028200 0.000046114 -0.000007976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002730 -0.000009613 -0.000035577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038947 0.000012708 -0.000027788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000071005 -0.000004643 0.000018563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008843 0.000000610 -0.000005439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011589 0.000014824 -0.000010876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013329 -0.000016070 0.000005653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004302 -0.000003934 -0.000000194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011342 0.000006781 0.000013206</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.13803417"
                        y3="0.05596512"
                        z3="-2.62113868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.59533646"
                        y3="2.24252721"
                        z3="-0.62573233"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.58017969"
                        y3="-2.16497632"
                        z3="1.04364064"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.17478063"
                        y3="0.02889966"
                        z3="0.17997951"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.25452572"
                        y3="0.02777346"
                        z3="0.18098694"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.00103487"
                        y3="1.12417547"
                        z3="-0.24244181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99370546"
                        y3="-1.07113301"
                        z3="0.59780114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99596199"
                        y3="0.06411944"
                        z3="-1.02526538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9594419"
                        y3="-0.02765817"
                        z3="1.40561959"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.42054338"
                        y3="0.6452959"
                        z3="-0.09500921"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41667589"
                        y3="-0.6240064"
                        z3="0.39389626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.40409099"
                        y3="0.0801966"
                        z3="-1.02479883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36872081"
                        y3="-0.0340727"
                        z3="1.43538723"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07318003"
                        y3="0.0304454"
                        z3="0.21520494"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.39189591"
                        y3="-0.06765806"
                        z3="2.34001994"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.26583433"
                        y3="1.28323388"
                        z3="-0.35335831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.25761513"
                        y3="-1.27694635"
                        z3="0.62782168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.95571099"
                        y3="0.11728191"
                        z3="-1.96699618"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.90287202"
                        y3="-0.0802311"
                        z3="2.38755865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.46949999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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(C10H5BrClNO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.02987"
                        y3="0.04347"
                        z3="0.23232"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.13803"
                        y3="0.05597"
                        z3="-2.62114"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.59534"
                        y3="2.24253"
                        z3="-0.62573"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.58018"
                        y3="-2.16498"
                        z3="1.04364"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.17478"
                        y3="0.0289"
                        z3="0.17998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.25453"
                        y3="0.02777"
                        z3="0.18099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.00103"
                        y3="1.12418"
                        z3="-0.24244"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99371"
                        y3="-1.07113"
                        z3="0.5978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99596"
                        y3="0.06412"
                        z3="-1.02527"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95944"
                        y3="-0.02766"
                        z3="1.40562"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.42054"
                        y3="0.6453"
                        z3="-0.09501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41668"
                        y3="-0.62401"
                        z3="0.3939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.40409"
                        y3="0.0802"
                        z3="-1.0248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36872"
                        y3="-0.03407"
                        z3="1.43539"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07318"
                        y3="0.03045"
                        z3="0.21521"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.3919"
                        y3="-0.06766"
                        z3="2.34002"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.26583"
                        y3="1.28323"
                        z3="-0.35336"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.25762"
                        y3="-1.27695"
                        z3="0.62782"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.95571"
                        y3="0.11728"
                        z3="-1.9670"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.90287"
                        y3="-0.08023"
                        z3="2.38756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <formula concise="C10H5BrClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.46949999999987</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/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/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-8399.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=000291805-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">000291805</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">79 35 16 16 14 12 12 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">78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 3 0 0 2 0 0 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">0.000104 0.000040 0.012350 0.003968</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.726764e-07</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">992.4032866103</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">169</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">387</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">169</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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="Br"
                                 id="a1"
                                 x3="5.029869"
                                 y3="0.04347"
                                 z3="0.232324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.138034"
                                 y3="0.055965"
                                 z3="-2.621139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.595336"
                                 y3="2.242527"
                                 z3="-0.625732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.58018"
                                 y3="-2.164976"
                                 z3="1.043641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.174781"
                                 y3="0.0289"
                                 z3="0.17998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.254526"
                                 y3="0.027773"
                                 z3="0.180987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.001035"
                                 y3="1.124175"
                                 z3="-0.242442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.993705"
                                 y3="-1.071133"
                                 z3="0.597801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.995962"
                                 y3="0.064119"
                                 z3="-1.025265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.959442"
                                 y3="-0.027658"
                                 z3="1.40562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.420543"
                                 y3="0.645296"
                                 z3="-0.095009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.416676"
                                 y3="-0.624006"
                                 z3="0.393896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.404091"
                                 y3="0.080197"
                                 z3="-1.024799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.368721"
                                 y3="-0.034073"
                                 z3="1.435387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.07318"
                                 y3="0.030445"
                                 z3="0.215205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.391896"
                                 y3="-0.067658"
                                 z3="2.34002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.265834"
                                 y3="1.283234"
                                 z3="-0.353358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.257615"
                                 y3="-1.276946"
                                 z3="0.627822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.955711"
                                 y3="0.117282"
                                 z3="-1.966996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.902872"
                                 y3="-0.080231"
                                 z3="2.387559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H5BrClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.46949999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 5.663255 0.000000 7.033168 3.430346 0.000000 7.016282 4.616866 4.713080 0.000000 6.204888 3.093620 2.392944 2.392353 0.000000 4.775645 2.804688 2.996318 2.986380 1.429308 0.000000 7.129301 3.372668 1.249886 3.556634 1.435536 2.543412 0.000000 7.120850 4.021969 3.554726 1.251507 1.433626 2.536902 2.350625 0.000000 4.225442 1.811883 3.408799 3.985692 2.483139 1.416366 3.273915 3.586258 0.000000 4.236751 4.110534 3.975805 3.338987 2.461768 1.414109 3.578722 3.234577 2.432891 0.000000 8.478137 4.403648 2.482780 3.546983 2.344997 3.736795 1.505345 2.337088 4.550677 4.678571 0.000000 8.474418 4.710495 3.545974 2.483843 2.344811 3.734685 2.337756 1.505439 4.686033 4.530963 1.360210 0.000000 2.911429 2.771985 4.564027 5.019329 3.776566 2.465218 4.594247 4.826904 1.408221 2.829413 5.925387 6.032406 0.000000 2.921486 4.630278 5.014466 4.504224 3.759843 2.459098 4.821972 4.561557 2.819382 1.409608 6.026544 5.907922 2.463092 0.000000 1.956807 4.081737 5.234073 5.211520 4.248107 2.818863 5.210887 5.199344 2.419656 2.426593 6.530139 6.525218 1.409881 1.410415 0.000000 5.095638 4.969188 4.252262 3.157281 2.670126 2.165503 3.716947 3.119837 3.421608 1.093989 4.579559 4.313020 3.923365 2.174241 3.422535 0.000000 9.396283 5.103241 2.850612 4.588518 3.378226 4.721796 2.273085 3.407392 5.442812 5.667094 1.090058 2.217436 6.810729 6.996587 7.466851 5.547400 0.000000 9.389211 5.626200 4.587572 2.851344 3.377819 4.718196 3.408063 2.273444 5.668441 5.420643 2.217699 1.090060 6.996522 6.790083 7.457887 5.100191 2.741770 0.000000 3.024002 2.893262 5.198816 5.903130 4.655994 3.452281 5.343898 5.699757 2.174925 3.921815 6.666315 6.835981 1.092426 3.455962 2.187085 5.015749 7.490927 7.791600 0.000000 3.030587 5.722756 5.891435 5.123479 4.638164 3.448820 5.693488 5.306749 3.912098 2.178047 6.831919 6.648840 3.452348 1.092739 2.181829 2.511457 7.794999 7.470032 4.359352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H5BrClNO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.057902"
                                 y3="-0.148055"
                                 z3="0.072493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.965202"
                                 y3="2.271689"
                                 z3="-0.920341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.600369"
                                 y3="1.195565"
                                 z3="1.896654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.506083"
                                 y3="-2.037318"
                                 z3="-1.531566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.142117"
                                 y3="-0.379697"
                                 z3="0.154604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.714408"
                                 y3="-0.317869"
                                 z3="0.127307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.987451"
                                 y3="0.394308"
                                 z3="1.018947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.940287"
                                 y3="-1.224023"
                                 z3="-0.68523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.031692"
                                 y3="0.841179"
                                 z3="-0.316087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.048441"
                                 y3="-1.437259"
                                 z3="0.53318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.398354"
                                 y3="0.011525"
                                 z3="0.659926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.371307"
                                 y3="-0.927037"
                                 z3="-0.324218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.374841"
                                 y3="0.909183"
                                 z3="-0.327314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.457524"
                                 y3="-1.404869"
                                 z3="0.512416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.102642"
                                 y3="-0.223782"
                                 z3="0.09037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.473629"
                                 y3="-2.339347"
                                 z3="0.865585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.25493"
                                 y3="0.457599"
                                 z3="1.165418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.200194"
                                 y3="-1.430906"
                                 z3="-0.821504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.880628"
                                 y3="1.816636"
                                 z3="-0.665107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.036734"
                                 y3="-2.277005"
                                 z3="0.825424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H5BrClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.46949999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9159410 0.1940194 0.1785768</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= 5356 NPrTT= 27110 LenC2= 4971 LenP2D= 16909.</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= 169 RedAO= T EigKep= 6.07D-04 NBF= 169</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 167 167 167 167 167 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">-1061.57398060696</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.31086114456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.263119462400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.77842973392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.467568589360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.83904415889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060614424970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.85709291162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018048752733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86052434809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003431436467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86116189424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000637546151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86125592610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094031865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86126964670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013720591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86127086630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001219609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86127098256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86127099555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86127099644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86127099679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86127099682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.86127099682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1061.86127100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.048941904978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.476197212973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372990750389e+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=105746783.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      106573 IEndB=      106573 NGot=   402653184 MDV=   299362817</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   299362817 LenY=   299333815</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=  14365 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= 402652811 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=105646554.</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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 0 Test12= 1.00D-14 1.59D-09 XBig12= 3.59D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 61 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 1.00D-14 1.59D-09 XBig12= 1.28D+02 1.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 1.00D-14 1.59D-09 XBig12= 1.71D+00 1.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 1.00D-14 1.59D-09 XBig12= 2.93D-03 7.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 1.00D-14 1.59D-09 XBig12= 7.27D-07 1.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.00D-14 1.59D-09 XBig12= 1.20D-10 1.65D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.00D-14 1.59D-09 XBig12= 3.91D-14 3.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 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 142.14 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">208.288 -5.778 128.450 2.099 7.118 89.674</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">337.309 -16.798 307.348 3.728 64.254 212.882</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">PT918.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T18:39:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.72515 -18.79202 -18.79092 -14.07803 -10.04803 -10.04696 -9.99743 -9.98907 -9.98867 -9.96303 -9.96252 -9.94907 -9.94734 -9.94416 -9.20405 -7.03010 -7.01595 -7.01553 -1.00811 -0.99106 -0.91229 -0.84209 -0.79937 -0.78734 -0.75579 -0.70617 -0.68923 -0.64245 -0.60216 -0.58872 -0.56722 -0.54097 -0.48095 -0.47204 -0.46088 -0.44193 -0.43139 -0.42453 -0.42283 -0.41385 -0.40118 -0.38730 -0.38004 -0.37426 -0.35930 -0.35619 -0.32322 -0.29675 -0.29175 -0.28813 -0.27089 -0.26859 -0.26403 -0.25012 -0.24454 -0.23345</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.15245 -0.07922 -0.07345 -0.06860 -0.02576 -0.01991 -0.00546 0.03732 0.04123 0.05145 0.06352 0.07899 0.10108 0.10423 0.10946 0.12388 0.13518 0.14281 0.14521 0.16082 0.17792 0.19833 0.20655 0.20867 0.23353 0.24608 0.25531 0.27215 0.27408 0.29362 0.29686 0.30128 0.31232 0.31963 0.33040 0.33346 0.34321 0.34807 0.35362 0.35627 0.36845 0.37027 0.38652 0.38907 0.39897 0.40237 0.40948 0.42326 0.43208 0.43670 0.43998 0.45060 0.45524 0.48443 0.50097 0.50316 0.50785 0.52598 0.57683 0.58643 0.60639 0.61153 0.63531 0.67194 0.68774 0.69881 0.70007 0.71936 0.73948 0.74841 0.77034 0.78736 0.79811 0.82208 0.83779 0.87204 0.89378 0.90556 0.91233 0.93160 0.94602 1.00061 1.02097 1.03062 1.06593 1.13616 1.15701 1.17509 1.29087 1.31360 1.40186 1.47016 1.64581 1.67744 5.87057 5.89180 5.91087 7.44421 8.84893 22.22124 22.33402 22.41096 22.46765 22.48377 22.54532 22.60685 22.64451 22.65283 22.74198 31.50881 41.50733 41.51782 217.74492</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">Br Cl O O N C C C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.042971 -0.009904 -0.157710 -0.167321 -0.370669 0.653928 0.162295 0.151182 -0.294222 -0.315044 -0.236035 -0.239934 -0.169660 -0.180666 -0.223842 0.258864 0.278189 0.278136 0.279907 0.259536</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">Br Cl O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.042971 -0.009904 -0.157710 -0.167321 -0.370669 0.653928 0.162295 0.151182 -0.294222 -0.056180 0.042154 0.038202 0.110247 0.078870 -0.223842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.11281866e-01 -5.09205446e-01 2.02730068e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08287557e+02 -5.77780381e+00 1.28450156e+02 2.09877939e+00 7.11760954e+00 8.96743099e+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">-4.3142 -0.4119 -0.0029 -0.0023 -0.0017 5.5929 30.5789 44.7990 71.2635</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">30.5351 44.7924 71.2612 130.2620 137.9536 154.0882 158.7289 189.5824 266.9845 288.8935 328.5559 340.0604 387.1004 445.3968 480.6278 500.9012 538.7175 576.1316 619.6991 632.1940 663.1809 680.7154 716.5348 734.2393 751.0614 816.5089 828.5468 874.1022 937.8286 944.4401 953.9457 1009.2841 1033.1512 1066.4373 1072.0587 1096.8442 1143.5519 1203.5174 1250.0391 1287.3040 1352.0892 1357.0392 1378.6622 1467.9488 1565.1364 1584.7482 1590.5122 1635.4843 1684.6108 3162.1483 3183.0321 3185.3098 3205.8523 3233.8085</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">10.8421 8.6627 6.8411 11.1221 10.5388 15.3508 6.0356 19.7079 9.3716 4.2644 10.8264 7.3152 10.0880 3.3398 5.8154 8.9925 5.1006 3.8593 9.3489 2.4327 7.0945 7.2969 4.1967 7.0431 8.4063 1.4249 1.9548 1.4195 7.2767 1.3132 1.4050 4.3808 2.6321 1.7615 1.9792 5.5119 1.3658 3.1556 1.3304 1.7124 3.7665 6.3244 4.9543 3.2707 8.5731 6.9495 7.5491 11.8539 11.7212 1.0896 1.0944 1.0963 1.0897 1.1105</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0060 0.0102 0.0205 0.1112 0.1182 0.2147 0.0896 0.4173 0.3936 0.2097 0.6886 0.4984 0.8906 0.3904 0.7915 1.3293 0.8722 0.7547 2.1153 0.5729 1.8384 1.9921 1.2695 2.2371 2.7939 0.5597 0.7907 0.6390 3.7708 0.6901 0.7533 2.6292 1.6553 1.1803 1.3402 3.9070 1.0523 2.6930 1.2248 1.6720 4.0570 6.8621 5.5481 4.1525 12.3735 10.2830 11.2517 18.6812 19.5985 6.4194 6.5332 6.5537 6.5982 6.8424</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.5066 0.4145 2.6682 7.0319 1.5943 0.7946 0.3969 0.0813 0.3408 0.1019 10.4126 1.0039 12.5850 8.0656 5.9417 4.6911 1.1520 14.3934 4.5973 1.8998 5.3211 39.3526 8.6058 1.4762 66.1339 11.6551 80.4943 16.9780 35.4278 0.0980 2.3209 10.6187 21.4983 46.4684 18.7407 72.1589 2.6561 45.3977 5.1654 1.7192 98.8602 66.0716 46.2478 306.0414 21.1020 5.5844 16.2725 423.5057 4.7489 1.9547 0.0828 1.6579 0.0598 0.6510</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">35 17 8 8 7 6 6 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 -0.03 -0.03 0.05 0.16 0.22 -0.09 0.23 -0.26 0.07 -0.32 0.26 -0.01 0.02 -0.06 -0.01 0.03 -0.04 -0.05 0.11 -0.17 0.03 -0.17 0.10 0.01 0.08 0.10 -0.02 -0.03 -0.18 -0.03 -0.01 -0.12 0.02 -0.17 0.03 0.01 0.06 0.11 -0.02 -0.05 -0.18 0.00 0.00 -0.03 -0.03 -0.07 -0.29 -0.05 0.04 -0.20 0.04 -0.29 0.11 0.02 0.09 0.22 -0.03 -0.09 -0.29 0.00 0.06 0.13 0.01 0.00 -0.06 0.26 0.00 -0.04 -0.25 -0.06 0.00 0.00 -0.02 -0.10 0.00 -0.06 -0.20 0.12 0.00 0.01 -0.12 -0.02 0.03 0.00 -0.03 -0.11 0.00 -0.09 -0.29 0.07 0.03 0.20 -0.07 0.01 0.21 0.00 -0.01 -0.05 0.00 -0.08 -0.24 0.00 -0.02 -0.09 0.00 -0.12 -0.37 0.14 0.05 0.30 -0.15 0.02 0.32 0.00 0.03 0.05 0.00 -0.09 -0.29 0.01 0.07 -0.02 -0.09 -0.14 0.10 0.09 0.01 -0.02 -0.08 -0.09 0.07 0.02 -0.11 0.07 0.02 -0.14 0.06 0.05 0.06 -0.05 -0.03 0.01 0.00 -0.02 -0.11 0.07 0.06 -0.13 0.01 0.03 0.30 -0.20 -0.02 0.27 -0.17 -0.03 -0.05 0.05 0.06 -0.08 -0.02 0.02 -0.04 0.01 0.09 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               </module>
            </module>
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               <atomArray>
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                        y3="0.04347"
                        z3="0.232324">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000048895 0.000020714 0.000016277</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000083349 -0.000006666 0.000001098</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004102 0.000011956 -0.000010605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000019324 -0.000016459 0.000002719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000058440 -0.000019923 0.000044828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003361 -0.000004320 0.000008820</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.138034"
                        y3="0.055965"
                        z3="-2.621139"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.595336"
                        y3="2.242527"
                        z3="-0.625732"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.58018"
                        y3="-2.164976"
                        z3="1.043641"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.174781"
                        y3="0.0289"
                        z3="0.17998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.254526"
                        y3="0.027773"
                        z3="0.180987"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.001035"
                        y3="1.124175"
                        z3="-0.242442"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.993705"
                        y3="-1.071133"
                        z3="0.597801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.995962"
                        y3="0.064119"
                        z3="-1.025265"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.959442"
                        y3="-0.027658"
                        z3="1.40562"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.420543"
                        y3="0.645296"
                        z3="-0.095009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.416676"
                        y3="-0.624006"
                        z3="0.393896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.404091"
                        y3="0.080197"
                        z3="-1.024799"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.368721"
                        y3="-0.034073"
                        z3="1.435387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07318"
                        y3="0.030445"
                        z3="0.215205"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.391896"
                        y3="-0.067658"
                        z3="2.34002"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.265834"
                        y3="1.283234"
                        z3="-0.353358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.257615"
                        y3="-1.276946"
                        z3="0.627822"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.955711"
                        y3="0.117282"
                        z3="-1.966996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.902872"
                        y3="-0.080231"
                        z3="2.387559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.46949999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H5BrClNO2/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(13)15/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,13,15,9,6,7,8,1,2,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:20BrClO1O1NC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s3s5;s4s5;s2s6;s6;s7;s8s11;s9;s10;s1s13s14;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
