<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.9761"
                        y3="-2.8058"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.2891"
                        y3="-1.2187"
                        z3="-0.0001"/>
                  <atom elementType="N" id="a3" x3="0.6567" y3="2.5128" z3="0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.3855"
                        y3="-0.0871"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.3469"
                        y3="0.1492"
                        z3="-0.0002"/>
                  <atom elementType="C" id="a6" x3="0.0231" y3="1.2493" z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3665"
                        y3="1.1975"
                        z3="0.0001"/>
                  <atom elementType="C" id="a8" x3="0.7572" y3="0.0685" z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9689"
                        y3="-0.0501"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0597"
                        y3="-1.1287"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1902"
                        y3="0.1132"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.9587"
                        y3="2.1080"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.6643"
                        y3="2.5894"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.0952"
                        y3="3.3543"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.8208"
                        y3="-1.0013"
                        z3="-0.0064"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.8878"
                        y3="0.6858"
                        z3="-0.4192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <formula concise="C 6 H 5 Br 1 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.9949999999999</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/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1440.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=000170668.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">79 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 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="16">3 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">10 9 10 6 13 14 9 15 16 11 7 8 9 12 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.9111 1.3519 1.3518 1.4135 1.0105 1.0116 1.4171 1.0126 1.0126 1.1573 1.3906 1.3904 1.3854 1.0861 1.3856 1.4337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">9 6 6 13 9 9 15 3 3 7 6 6 9 6 6 10 2 2 4 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">10 13 14 14 15 16 16 7 8 8 9 12 12 10 11 11 4 7 7 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">116.37 120.9795 119.6542 119.3662 116.9572 118.4218 118.2498 118.7669 121.4988 119.7343 117.9083 120.9056 121.1861 117.9054 120.0824 122.0121 118.6913 124.0391 117.2696 114.8356 121.1215 124.0429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.004</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.999</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">10 10 9 9 13 13 14 14 15 15 16 16 3 3 8 8 3 3 7 7 6 6 12 12 6 6 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">9 9 10 10 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">4 7 1 8 7 8 7 8 2 7 2 7 9 12 9 12 10 11 10 11 2 4 2 4 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-179.9905 -0.0005 179.9997 -0.0149 -179.9471 0.0481 -0.0391 179.9561 -0.3999 179.6094 -151.9257 28.0836 179.9906 -0.0492 -0.0046 179.9556 179.9957 0.0003 -0.0092 179.9954 0.01 -179.9999 -179.9501 0.0401 -179.9956 0.0199 -0.0004 -179.9848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">78</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2850 NPrTT= 14596 LenC2= 2744 LenP2D= 10067.</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= 121 RedAO= T EigKep= 1.02D-03 NBF= 121</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 78</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="42">0.00766 0.01479 0.01508 0.01516 0.02000 0.02158 0.02200 0.02229 0.02253 0.02265 0.02312 0.03395 0.07126 0.09816 0.15370 0.15957 0.15994 0.16003 0.16047 0.17310 0.21494 0.23718 0.24861 0.24968 0.25108 0.25316 0.25473 0.35251 0.38749 0.41481 0.43290 0.44261 0.44756 0.45505 0.45687 0.45831 0.45899 0.47195 0.49401 0.53006 0.54610 1.19578</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.11228732D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00100251 0.00000140 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001141 0.00001138 0.00001138</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="68">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="68">3.72056 2.60912 2.51171 2.60521 1.92598 1.92030 2.60437 1.92343 1.91906 2.26622 2.67631 2.74019 2.67891 2.06815 2.68450 2.69215 2.05986 2.10285 2.11044 2.06989 2.05741 2.12914 2.09663 2.12533 2.08688 2.07098 2.07921 2.10109 2.10288 2.03277 2.07692 2.17349 2.00576 2.13440 2.14301 2.02919 2.06485 2.18915 3.06351 3.14146 3.13845 0.00025 3.13951 0.00031 3.14114 -0.00094 -0.00180 3.13931 0.00239 3.14058 -3.13681 0.00138 3.14147 -0.00095 0.00036 3.14112 -3.14098 0.00038 0.00014 3.14150 -0.00057 -3.13852 -3.14134 0.00390 -3.13966 -0.00050 0.00218 3.14134</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="68">-0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00005 0.00002 0.00052 0.00011 0.00004 0.00011 0.00001 0.00015 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00002 0.00007 0.00004 -0.00011 -0.00006 0.00006 0.00000 -0.00001 0.00006 -0.00005 0.00003 0.00002 0.00010 -0.00002 0.00008 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00006 0.00006 -0.00010 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00008 0.00004 -0.00009 -0.00006 0.00005 -0.00007 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="68">0.00012 -0.00010 -0.00015 -0.00008 0.00001 0.00000 -0.00041 -0.00006 -0.00012 0.00004 -0.00017 0.00018 -0.00011 0.00001 -0.00003 -0.00017 -0.00009 -0.00008 0.00015 -0.00008 -0.00012 0.00000 -0.00005 0.00015 -0.00011 -0.00004 0.00001 0.00005 -0.00006 -0.00008 -0.00015 0.00022 -0.00019 0.00011 0.00008 0.00007 -0.00016 0.00009 0.00028 0.00014 0.00172 -0.00070 0.00059 -0.00072 -0.00069 -0.00013 -0.00016 0.00040 -0.00161 0.00082 0.00097 0.00340 -0.00043 -0.00092 -0.00099 -0.00147 -0.00082 -0.00055 -0.00028 -0.00001 0.00154 -0.00106 0.00203 -0.00058 -0.00014 0.00120 -0.00042 0.00091</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="68">-0.00028 0.00012 0.00019 0.00010 0.00003 0.00003 0.00060 0.00021 0.00022 0.00034 0.00040 -0.00005 0.00031 0.00001 0.00028 0.00032 0.00016 0.00011 -0.00016 0.00005 0.00003 0.00013 -0.00015 -0.00007 0.00021 -0.00014 -0.00003 -0.00004 0.00007 0.00033 0.00031 -0.00063 0.00010 -0.00002 -0.00008 -0.00008 0.00038 -0.00030 0.00006 0.00006 0.00114 0.00005 0.00166 0.00004 0.00142 0.00096 0.00103 0.00057 -0.00020 0.00090 -0.00424 -0.00315 -0.00005 0.00082 0.00040 0.00127 0.00013 0.00006 -0.00031 -0.00037 -0.00027 -0.00145 -0.00115 -0.00232 -0.00156 0.00009 -0.00149 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="68">-0.00016 0.00002 0.00004 0.00002 0.00003 0.00003 0.00018 0.00015 0.00010 0.00039 0.00023 0.00013 0.00020 0.00002 0.00024 0.00015 0.00007 0.00004 -0.00001 -0.00002 -0.00004 0.00018 -0.00014 0.00009 0.00009 -0.00018 -0.00003 0.00001 0.00001 0.00025 0.00016 -0.00041 -0.00009 0.00009 0.00000 -0.00001 0.00022 -0.00021 0.00034 0.00020 0.00285 -0.00065 0.00225 -0.00068 0.00073 0.00084 0.00087 0.00098 -0.00181 0.00172 -0.00327 0.00025 -0.00048 -0.00009 -0.00059 -0.00020 -0.00069 -0.00049 -0.00059 -0.00038 0.00127 -0.00251 0.00088 -0.00290 -0.00170 0.00129 -0.00191 0.00107</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="68">3.72040 2.60915 2.51175 2.60523 1.92601 1.92032 2.60455 1.92358 1.91916 2.26661 2.67654 2.74032 2.67911 2.06817 2.68475 2.69230 2.05993 2.10288 2.11043 2.06987 2.05737 2.12933 2.09649 2.12541 2.08698 2.07080 2.07919 2.10110 2.10290 2.03302 2.07709 2.17308 2.00568 2.13450 2.14301 2.02918 2.06507 2.18894 3.06384 3.14165 3.14131 -0.00040 -3.14142 -0.00037 -3.14132 -0.00010 -0.00093 3.14028 0.00058 -3.14089 -3.14008 0.00163 3.14098 -0.00104 -0.00023 3.14092 3.14151 -0.00011 -0.00045 3.14111 0.00069 -3.14103 -3.14046 0.00100 -3.14135 0.00079 0.00027 -3.14077</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">0.000518 0.000081 0.004246 0.001002</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.344012e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">10 9 10 6 13 14 9 15 16 11 7 8 9 12 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.9688 1.3807 1.3291 1.3786 1.0192 1.0162 1.3782 1.0178 1.0155 1.1992 1.4162 1.45 1.4176 1.0944 1.4206 1.4246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">9 6 6 13 9 9 15 3 3 7 6 6 9 6 6 10 2 2 4 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">10 13 14 14 15 16 16 7 8 8 9 12 12 10 11 11 4 7 7 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">118.0213 120.4842 120.9195 118.5962 117.8807 121.9909 120.1283 121.7722 119.5695 118.6583 119.13 120.3836 120.4864 116.4692 118.999 124.5319 114.9218 122.2924 122.7855 116.264 118.307 125.4289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.5259</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">10 10 9 9 13 13 14 14 15 15 16 16 3 3 8 8 3 3 7 7 6 6 12 12 6 6 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">9 9 10 10 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">4 7 1 8 7 8 7 8 2 7 2 7 9 12 9 12 10 11 10 11 2 4 2 4 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">179.8202 0.014 -180.1192 0.0179 -180.026 -0.0538 -0.103 179.8691 0.1368 -180.0581 -179.7259 0.0793 179.9928 -0.0544 0.0204 179.9732 180.0349 0.0216 0.008 179.9946 -0.0328 -179.8238 -179.9856 0.2235 -179.889 -0.0287 0.1251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</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="0.9761"
                                 y3="-2.8058"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.2891"
                                 y3="-1.2187"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.6567" y3="2.5128" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.3855"
                                 y3="-0.0871"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.3469"
                                 y3="0.1492"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.0231" y3="1.2493" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3665"
                                 y3="1.1975"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.7572" y3="0.0685" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9689"
                                 y3="-0.0501"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0597"
                                 y3="-1.1287"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1902"
                                 y3="0.1132"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.9587"
                                 y3="2.1080"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.6643"
                                 y3="2.5894"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.0952"
                                 y3="3.3543"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.8208"
                                 y3="-1.0013"
                                 z3="-0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.8878"
                                 y3="0.6858"
                                 z3="-0.4192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 Br 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.9949999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.765866 0.000000 5.328182 4.208352 0.000000 5.139541 2.382312 4.806127 0.000000 3.788498 4.833596 3.581031 6.736546 0.000000 4.165579 2.795155 1.413464 3.661218 3.501124 0.000000 4.638339 2.417439 2.413162 2.393023 4.828568 1.390565 0.000000 2.882623 2.417484 2.446365 4.145621 2.590957 1.390393 2.405149 0.000000 4.033225 1.351945 3.669091 1.417083 5.319535 2.378341 1.385421 2.728679 0.000000 1.911139 1.351799 3.690113 3.599213 3.526856 2.378282 2.728599 1.385566 2.297520 0.000000 3.161424 3.725518 2.847754 5.579297 1.157260 2.446844 3.718309 1.433697 4.162305 2.466039 0.000000 5.723503 3.393420 2.646541 2.618057 5.655642 2.159837 1.086145 3.396421 2.158124 3.814468 4.603542 0.000000 5.438916 4.819149 1.010508 5.715254 2.964071 2.118822 3.335136 2.679136 4.490780 4.049569 2.531430 3.654843 0.000000 6.222766 4.777930 1.011635 4.894743 4.565766 2.106235 2.605447 3.351824 3.981262 4.483141 3.859243 2.402451 1.745608 0.000000 5.125087 2.541025 5.691832 1.012565 7.259450 4.454302 3.295201 4.701340 2.081911 3.882596 6.113450 3.624254 6.555874 5.857162 0.000000 6.002050 3.249001 4.915915 1.012583 7.266663 3.973472 2.606646 4.704552 2.097468 4.364743 6.119281 2.433221 5.884271 4.812535 1.738160 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0424992 0.6730325 0.4091033</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="121">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="121">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="121">1.21551 0.78720 1.29519 1.02216 1.34771 0.43550 0.23201 0.53408 0.02860 0.01053 0.01576 1.15963 0.83043 0.87722 0.73214 0.96147 1.08845 0.91909 -0.07893 0.18436 0.29224 1.15904 0.83140 0.81193 0.76351 0.98814 0.94511 1.21703 0.22471 0.19449 0.55232 1.15912 0.83128 0.82136 0.76462 0.94140 1.00540 1.18658 0.19484 0.20108 0.52827 1.16035 0.82965 0.94450 0.75397 1.09094 0.80626 0.84656 0.14851 0.19536 0.21984 1.17442 0.81392 0.77314 0.28573 0.94410 0.85937 0.76769 -0.09664 -0.07862 0.17556 1.17414 0.81417 0.73705 0.50947 0.91052 0.92314 0.87224 0.09290 0.16786 0.27258 1.17407 0.81401 0.74279 0.35150 0.86962 0.92230 0.92486 -0.07912 -0.34470 0.21759 1.17442 0.81414 0.78100 0.24377 0.84972 0.92181 0.78153 -0.05773 0.14116 0.18582 1.17441 0.81395 0.74147 0.75944 0.88449 0.85570 0.80415 0.22198 0.01065 0.25389 1.17452 0.81358 0.77844 0.31240 0.96317 0.80273 0.80715 0.14730 0.27055 0.20875 0.51543 0.25150 0.49198 0.16012 0.49595 0.18807 0.49288 0.18243 0.49790 0.19584</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1450 4.9201 -0.7904</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1626</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.8240 -62.3306 -75.5403</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7085 3.3712 -0.6553</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5924 7.9010 -5.3087 -1.7085 3.3712 -0.6553</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.3016 112.6863 0.4642 0.8235 29.0033 -13.4002 -2.5231 20.1915 0.0004 2.5087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1443.4833 -1074.7457 -85.3540 79.5235 52.2662 48.5753 0.0694 -1.3268 0.2055 -396.6583 -272.4396 -237.8399 -9.4566 0.4145 23.6911</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="0.963739"
                                 y3="-2.855926"
                                 z3="0.021176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.319791"
                                 y3="-1.200326"
                                 z3="-0.036791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.707765"
                                 y3="2.505035"
                                 z3="-0.008371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.397608"
                                 y3="-0.156629"
                                 z3="-0.088373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.388211"
                                 y3="0.242223"
                                 z3="0.057582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.028536"
                                 y3="1.305388"
                                 z3="-0.017742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.386293"
                                 y3="1.24972"
                                 z3="-0.047712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.773162"
                                 y3="0.061305"
                                 z3="0.002865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.027138"
                                 y3="-0.014751"
                                 z3="-0.056143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.007464"
                                 y3="-1.13519"
                                 z3="-0.009104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.196675"
                                 y3="0.108837"
                                 z3="0.032935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.976318"
                                 y3="2.171339"
                                 z3="-0.063355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.726567"
                                 y3="2.522195"
                                 z3="0.013707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.206665"
                                 y3="3.388922"
                                 z3="-0.024418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.778425"
                                 y3="-1.100529"
                                 z3="-0.093228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.021111"
                                 y3="0.644687"
                                 z3="-0.109027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 Br 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.9949999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.821149 0.000000 5.367149 4.223918 0.000000 5.130258 2.325787 4.893357 0.000000 3.934198 4.924950 3.508484 6.799097 0.000000 4.265284 2.845514 1.378620 3.725714 3.524686 0.000000 4.731144 2.450973 2.441811 2.454559 4.880781 1.416240 0.000000 2.923507 2.444124 2.444630 4.177457 2.621870 1.450046 2.465387 0.000000 4.125966 1.380688 3.719045 1.378172 5.422635 2.443365 1.417618 2.801954 0.000000 1.968835 1.329141 3.706974 3.543780 3.651187 2.440684 2.762579 1.420577 2.323187 0.000000 3.210932 3.752906 2.821404 5.601891 1.199232 2.476919 3.761087 1.424623 4.226559 2.518336 0.000000 5.824472 3.435092 2.705306 2.727659 5.702130 2.184351 1.094420 3.466449 2.186693 3.856354 4.655862 0.000000 5.431956 4.810406 1.019186 5.783052 2.821570 2.089239 3.363459 2.639143 4.531145 4.041325 2.458794 3.720268 0.000000 6.290736 4.836467 1.016177 5.056264 4.475564 2.091146 2.667253 3.375603 4.071348 4.528521 3.836976 2.499888 1.750077 0.000000 5.057927 2.461305 5.756143 1.017837 7.292900 4.504118 3.353809 4.698514 2.060896 3.786981 6.097565 3.735452 6.590940 6.003403 0.000000 6.092616 3.272066 5.082646 1.015524 7.422115 4.104205 2.704088 4.830933 2.100853 4.405379 6.242447 2.552240 6.047801 5.041039 1.762080 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9979316 0.6628012 0.3982763</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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2850 NPrTT= 14596 LenC2= 2740 LenP2D= 10021.</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= 121 RedAO= T EigKep= 1.02D-03 NBF= 121</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121</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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16.</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">-463.267300588705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.261169396985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006131191720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.365967989016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104798592030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.391819881799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025851892783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.424944201311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033124319513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.426931554626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001987353315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427088787964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157233337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427106558039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017770075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427111593592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005035553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427111904134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427111927768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427111931549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427111931644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427111931650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.427111931660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-463.427111932</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">4.528476883276e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.128593617923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.852462261468e+02</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=28272041.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63957 IEndB=       63957 NGot=   939524096 MDV=   912216869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   912216869 LenY=   912201787</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=   7381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.02418926e+00 1.93571088e+00 -3.10957268e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">35 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009694389 -0.013216579 -0.000027334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012360092 -0.011686339 0.001561323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009738883 -0.025639857 -0.000132349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023705465 -0.009294456 -0.001276779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089411034 0.004843742 0.000022422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004366082 0.067105267 -0.000909765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002053908 0.014160683 -0.001064130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044174686 -0.011748429 -0.000154760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049142703 0.001356876 -0.002006001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034037281 -0.016992947 0.001743353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.089296041 -0.004279935 -0.000130013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002682255 0.003454285 0.001138167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006688694 0.000524931 0.000108162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328796 0.003162898 0.000134427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002812433 -0.005781537 -0.000533613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415958 0.004031397 0.001526892</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089411034</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024499675</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">-463.442491792796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442525347122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033554326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442524438028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000909094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442525926693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001488665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442526007687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442526034795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442526037211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442526037553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442526037603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442526037607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442526037593</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">-463.442526038</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.523548908372e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.117214111107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.798794151919e+02</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=28271626.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63957 IEndB=       63957 NGot=   939524096 MDV=   912216869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   912216869 LenY=   912201787</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=   7381 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="121">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="121">O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="121">-14.041585 -14.035766 -14.015585 -14.012787 -10.009363 -10.005060 -9.996897 -9.953928 -9.951783 -9.926261 -0.916429 -0.878151 -0.847403 -0.835067 -0.754139 -0.740890 -0.699689 -0.619368 -0.595170 -0.535004 -0.525805 -0.511382 -0.484020 -0.455075 -0.423183 -0.405689 -0.405439 -0.366648 -0.350972 -0.326904 -0.305705 -0.303440 -0.299621 -0.252483 -0.246377 -0.234580 -0.217316 -0.206861 -0.074702 -0.054634 -0.051252 -0.020373 0.022982 0.039685 0.041281 0.061309 0.062928 0.067256 0.080353 0.104354 0.110930 0.118311 0.140460 0.157371 0.201798 0.206274 0.228433 0.236288 0.255874 0.272916 0.277693 0.295921 0.317055 0.326397 0.329078 0.345390 0.364841 0.368579 0.372358 0.381997 0.392033 0.397044 0.400107 0.408712 0.416932 0.438946 0.458509 0.464721 0.471649 0.494518 0.500008 0.516753 0.540647 0.547324 0.597608 0.618126 0.629221 0.656640 0.665771 0.689858 0.705302 0.717154 0.787905 0.822121 0.852625 0.875047 0.906279 0.952312 0.959345 0.991492 1.029948 1.051622 1.070235 1.115866 1.161593 1.269362 1.332792 1.366051 1.411635 1.492862 7.822057 22.265016 22.487529 22.556566 22.614141 22.668353 22.713715 31.452312 31.464665 31.500110 31.544527</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="121">22.046358 22.045937 22.047995 22.044877 15.958120 15.956892 15.957312 15.953662 15.947808 15.953951 1.829282 1.890844 1.911536 2.218395 1.078709 1.679023 1.459991 1.719976 1.583339 1.325813 1.452282 1.700979 1.441126 1.634646 1.564630 1.068091 1.328780 1.365343 1.272894 1.235414 1.542924 1.912249 1.354529 0.899156 0.997696 1.680963 1.567028 1.548895 1.685822 1.792509 1.604948 1.821431 1.892835 1.258253 1.220905 0.206059 0.403943 0.520069 1.292866 1.193384 2.107056 1.516430 1.789463 1.768402 1.129322 1.859485 1.290609 1.633102 1.239063 1.243756 1.166609 1.342886 1.770127 1.430884 1.808525 1.786494 2.316608 2.358919 1.483691 1.682467 1.402638 2.264813 1.437507 2.622955 1.976606 1.668377 1.679159 2.391729 1.357705 1.496583 1.701780 2.025396 1.923721 3.166916 2.706704 2.131624 1.991208 2.659717 1.972224 1.896749 1.989764 2.275267 2.879148 2.730974 4.086143 3.031390 3.009211 2.773223 2.964592 2.904142 2.732233 2.872102 3.281495 2.698523 2.715284 2.857039 3.673396 3.781260 3.686546 3.977898 3.469749 57.401225 57.403421 57.402831 57.400557 57.397402 57.382961 80.069317 80.071498 80.057905 80.069464</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.523548908372D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT728S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 04:20:27 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br N N N N C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.075760 0.033888 -0.687682 -0.633938 0.004062 0.381323 -0.474056 0.407079 0.164358 -0.520115 -0.278578 0.233071 0.347900 0.315987 0.324682 0.306259</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-10.00506 -9.99690 -9.95393 -9.95178 -9.92626 -0.91643 -0.87815 -0.84740 -0.83507 -0.75414 -0.74089 -0.69969 -0.61937 -0.59517 -0.53500 -0.52580 -0.51138 -0.48402 -0.45507 -0.42318 -0.40569 -0.40544 -0.36665 -0.35097 -0.32690 -0.30570 -0.30344 -0.29962 -0.25248 -0.24638 -0.23458 -0.21732 -0.20686</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.07470 -0.05463 -0.05125 -0.02037 0.02298 0.03968 0.04128 0.06131 0.06293 0.06726 0.08035 0.10435 0.11093 0.11831 0.14046 0.15737 0.20180 0.20627 0.22843 0.23629 0.25587 0.27292 0.27769 0.29592 0.31705 0.32640 0.32908 0.34539 0.36484 0.36858 0.37236 0.38200 0.39203 0.39704 0.40011 0.40871 0.41693 0.43895 0.45851 0.46472 0.47165 0.49452 0.50001 0.51675 0.54065 0.54732 0.59761 0.61813 0.62922 0.65664 0.66577 0.68986 0.70530 0.71715 0.78791 0.82212 0.85262 0.87505 0.90628 0.95231 0.95935 0.99149 1.02995 1.05162 1.07024 1.11587 1.16159 1.26936 1.33279 1.36605 1.41164 1.49286 7.82206 22.26502 22.48753 22.55657 22.61414 22.66835 22.71372 31.45231 31.46466 31.50011 31.54453</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="121">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="121">O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="121">-14.04158 -14.03577 -14.01558 -14.01279 -10.00936 -10.00506 -9.99690 -9.95393 -9.95178 -9.92626 -0.91643 -0.87815 -0.84740 -0.83507 -0.75414 -0.74089 -0.69969 -0.61937 -0.59517 -0.53500 -0.52580 -0.51138 -0.48402 -0.45507 -0.42318 -0.40569 -0.40544 -0.36665 -0.35097 -0.32690 -0.30570 -0.30344 -0.29962 -0.25248 -0.24638 -0.23458 -0.21732 -0.20686 -0.07470 -0.05463 -0.05125 -0.02037 0.02298 0.03968 0.04128 0.06131 0.06293 0.06726 0.08035 0.10435 0.11093 0.11831 0.14046 0.15737 0.20180 0.20627 0.22843 0.23629 0.25587 0.27292 0.27769 0.29592 0.31705 0.32640 0.32908 0.34539 0.36484 0.36858 0.37236 0.38200 0.39203 0.39704 0.40011 0.40871 0.41693 0.43895 0.45851 0.46472 0.47165 0.49452 0.50001 0.51675 0.54065 0.54732 0.59761 0.61813 0.62922 0.65664 0.66577 0.68986 0.70530 0.71715 0.78791 0.82212 0.85262 0.87505 0.90628 0.95231 0.95935 0.99149 1.02995 1.05162 1.07024 1.11587 1.16159 1.26936 1.33279 1.36605 1.41164 1.49286 7.82206 22.26502 22.48753 22.55657 22.61414 22.66835 22.71372 31.45231 31.46466 31.50011 31.54453</array>
                        <matrix cols="121"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="121">-0.00004 -0.00008 0.00006 -0.00015 -0.00032 0.00025 -0.00020 -0.00025 -0.00036 -0.00026 0.04166 -0.00071 -0.08822 -0.00351 0.44157 -0.16664 0.30208 0.10693 -0.13636 0.01387 -0.05989 -0.08962 0.06656 0.02792 0.02328 0.00267 -0.09590 -0.10087 0.00016 -0.00002 0.01322 -0.00153 0.00001 0.00469 0.00000 0.01693 0.00000 -0.00001 0.00075 -0.00390 -0.17432 -0.08092 0.00014 0.00090 -0.00376 -0.00001 0.00099 -0.00117 -0.02374 -0.02540 -0.00030 -0.04607 -0.02885 0.03041 0.00492 0.04759 0.00399 -0.05524 0.00016 0.14702 -0.05498 0.00077 -0.01880 0.00322 -0.11338 0.08141 -0.06051 -0.05663 0.00081 -0.04618 0.07494 0.04299 0.00097 -0.01270 0.04300 0.00182 0.00001 0.05030 0.00071 0.03220 -0.00037 0.01695 -0.00002 0.00987 0.07266 -0.00882 -0.00021 0.06097 0.00157 0.02983 0.07013 0.06463 -0.01224 0.08085 -0.01418 -0.02210 -0.01527 -0.03148 0.00179 0.04439 -0.02743 -0.00297 0.01264 -0.05791 -0.01935 0.04899 -0.04047 0.00750 -0.01241 0.01401 -2.34190 0.05284 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0.00961 0.08011 -1.21836 0.00022 0.26038 0.69696 -0.73879 0.64393 -0.01444 -1.04062 0.27214 0.10504 0.92856 -0.55427 -0.55158 0.12366 0.00054 -0.19869 0.40496 -0.00308 0.13867 0.00142 -0.02761 0.10622 -0.22884 -0.05194 -0.00014 -0.04950 0.08752 0.35362 0.01453 -0.04686 0.16843 -0.45552 -0.00060 -0.14928 0.00048 0.21409 -0.00430 0.01707 -0.00294 0.31229 -0.16092 0.18932 -0.00043 -0.17579 -0.00862 -0.62248 -0.30237 -0.67818 -2.07106 1.03211 0.57935 1.01964 -0.83285 0.79108 0.72208 0.76824 -0.07443 0.04541 -0.03057 -0.27117 -0.44903 0.18136 0.43429 0.37008 -0.14768 0.48419 -0.09673 -0.01215 0.06244 0.00584 -0.00542 -0.00683 0.01841 -0.02825 -0.00912 0.00093 -0.00159</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="121">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="121">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="121">1.21657 0.77992 1.28184 1.02453 1.34710 0.44616 0.25252 0.54741 0.02862 0.01094 0.01775 1.15960 0.83047 0.87478 0.73018 0.97428 1.07184 0.92696 -0.05572 0.18564 0.29980 1.15902 0.83139 0.81362 0.75776 0.99152 0.95915 1.20796 0.22771 0.18581 0.53448 1.15905 0.83134 0.81831 0.74672 0.95314 0.99822 1.20392 0.17732 0.20799 0.53772 1.16043 0.82963 0.94915 0.78101 1.05748 0.79638 0.85067 0.16156 0.21548 0.24159 1.17447 0.81399 0.77326 0.30166 0.92991 0.85791 0.75700 -0.09414 -0.07851 0.17711 1.17417 0.81426 0.73262 0.52006 0.89198 0.90503 0.88368 0.08453 0.16189 0.29386 1.17413 0.81410 0.73749 0.39399 0.85994 0.89420 0.92566 -0.07952 -0.32386 0.24179 1.17445 0.81417 0.78161 0.24304 0.84970 0.90818 0.77741 -0.05122 0.12006 0.18018 1.17447 0.81399 0.74267 0.74592 0.88679 0.83092 0.79466 0.22931 0.03208 0.24240 1.17457 0.81363 0.78252 0.33519 0.95299 0.78864 0.79496 0.12659 0.26962 0.21460 0.51187 0.26693 0.48604 0.15977 0.49309 0.18831 0.48563 0.17311 0.49313 0.18862</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br N N N N C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.046650 0.002186 -0.668430 -0.633743 -0.043372 0.387319 -0.462078 0.362082 0.202418 -0.493206 -0.253316 0.221202 0.354189 0.318592 0.341263 0.318243</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.42405046e+00 2.09183429e+00 -6.44837460e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1613 5.3169 -0.1639</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1399</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.1369 -62.4941 -76.4776</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4812 0.2717 -0.1739</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4340 7.2088 -6.7748 -1.4812 0.2717 -0.1739</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-157.4858 118.4492 2.6717 -0.3224 28.8029 -2.6634 -1.8224 20.5187 0.4761 0.1968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1409.0789 -1112.4357 -87.3971 54.2977 -9.3985 48.3149 1.0246 -16.8194 3.4639 -405.3384 -283.5174 -245.2601 0.3770 -3.4463 21.5613</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">-463.442526</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.455E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.402E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.32266,5.3595299,-5.0368699,-1.101244,0.2020281,-0.1292679</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H5Br1N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4240505 2.0918343 -0.0644837</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="0.96373899"
                        y3="-2.85592564"
                        z3="0.02117595">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029450 0.000017358 -0.000063342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000087660 0.000030621 0.000042795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007514 -0.000033229 0.000007828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000091891 0.000021128 0.000113090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000515516 0.000045454 0.000019651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000125194 0.000104470 -0.000027421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000090898 0.000073918 0.000118278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000083173 0.000168971 -0.000043662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009304 -0.000110061 -0.000436080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000063257 -0.000216039 0.000256237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000458568 -0.000086548 -0.000023398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002401 0.000010341 -0.000015481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014124 0.000000959 -0.000016696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011904 0.000009142 0.000025982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022555 -0.000047942 -0.000002405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025164 0.000011457 0.000044625</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.31979122"
                        y3="-1.20032565"
                        z3="-0.03679144"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70776488"
                        y3="2.5050346"
                        z3="-0.00837062"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.39760809"
                        y3="-0.15662903"
                        z3="-0.08837324"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.38821083"
                        y3="0.24222281"
                        z3="0.05758184"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.02853569"
                        y3="1.30538764"
                        z3="-0.01774175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38629267"
                        y3="1.24972032"
                        z3="-0.04771207"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.77316232"
                        y3="0.06130546"
                        z3="0.00286524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0271377"
                        y3="-0.01475137"
                        z3="-0.05614291"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00746369"
                        y3="-1.13519017"
                        z3="-0.00910404"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.19667466"
                        y3="0.1088369"
                        z3="0.03293456"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.97631818"
                        y3="2.17133892"
                        z3="-0.06335467"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.72656695"
                        y3="2.5221952"
                        z3="0.01370712"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.2066653"
                        y3="3.38892193"
                        z3="-0.02441833"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.77842457"
                        y3="-1.10052884"
                        z3="-0.09322842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.02111088"
                        y3="0.64468693"
                        z3="-0.1090272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.9949999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H5BrN4)]</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="0.96374"
                        y3="-2.85593"
                        z3="0.02118"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.31979"
                        y3="-1.20033"
                        z3="-0.03679"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70777"
                        y3="2.50504"
                        z3="-0.00837"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.39761"
                        y3="-0.15663"
                        z3="-0.08837"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.38821"
                        y3="0.24222"
                        z3="0.05758"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.02854"
                        y3="1.30539"
                        z3="-0.01774"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38629"
                        y3="1.24972"
                        z3="-0.04771"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.77316"
                        y3="0.06131"
                        z3="0.00287"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.02714"
                        y3="-0.01475"
                        z3="-0.05614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00746"
                        y3="-1.13519"
                        z3="-0.0091"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.19667"
                        y3="0.10884"
                        z3="0.03294"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.97632"
                        y3="2.17134"
                        z3="-0.06336"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.72657"
                        y3="2.52219"
                        z3="0.01371"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.20667"
                        y3="3.38892"
                        z3="-0.02442"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.77843"
                        y3="-1.10053"
                        z3="-0.09323"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.02111"
                        y3="0.64469"
                        z3="-0.10903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <formula concise="C 6 H 5 Br 1 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.9949999999999</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/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1951.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=000170668-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">79 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 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="16">3 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.000532 0.000148 0.007851 0.001915</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.549665e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">521.5372458458</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">279</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">38</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="0.963739"
                                 y3="-2.855926"
                                 z3="0.021176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.319791"
                                 y3="-1.200326"
                                 z3="-0.036791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.707765"
                                 y3="2.505035"
                                 z3="-0.008371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.397608"
                                 y3="-0.156629"
                                 z3="-0.088373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.388211"
                                 y3="0.242223"
                                 z3="0.057582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.028536"
                                 y3="1.305388"
                                 z3="-0.017742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.386293"
                                 y3="1.24972"
                                 z3="-0.047712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.773162"
                                 y3="0.061305"
                                 z3="0.002865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.027138"
                                 y3="-0.014751"
                                 z3="-0.056143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.007464"
                                 y3="-1.13519"
                                 z3="-0.009104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.196675"
                                 y3="0.108837"
                                 z3="0.032935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.976318"
                                 y3="2.171339"
                                 z3="-0.063355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.726567"
                                 y3="2.522195"
                                 z3="0.013707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.206665"
                                 y3="3.388922"
                                 z3="-0.024418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.778425"
                                 y3="-1.100529"
                                 z3="-0.093228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.021111"
                                 y3="0.644687"
                                 z3="-0.109027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 Br 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.9949999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.821149 0.000000 5.367150 4.223919 0.000000 5.130259 2.325788 4.893357 0.000000 3.934198 4.924950 3.508484 6.799097 0.000000 4.265285 2.845514 1.378620 3.725714 3.524686 0.000000 4.731144 2.450973 2.441811 2.454559 4.880781 1.416241 0.000000 2.923507 2.444123 2.444631 4.177456 2.621871 1.450047 2.465387 0.000000 4.125966 1.380689 3.719045 1.378171 5.422635 2.443366 1.417618 2.801954 0.000000 1.968835 1.329141 3.706975 3.543781 3.651187 2.440684 2.762579 1.420576 2.323188 0.000000 3.210933 3.752906 2.821405 5.601892 1.199232 2.476919 3.761087 1.424624 4.226559 2.518336 0.000000 5.824472 3.435092 2.705305 2.727659 5.702130 2.184351 1.094420 3.466449 2.186693 3.856354 4.655863 0.000000 5.431956 4.810406 1.019186 5.783052 2.821570 2.089239 3.363460 2.639143 4.531145 4.041324 2.458794 3.720268 0.000000 6.290737 4.836468 1.016177 5.056264 4.475564 2.091145 2.667254 3.375603 4.071348 4.528521 3.836976 2.499888 1.750078 0.000000 5.057927 2.461306 5.756144 1.017837 7.292901 4.504119 3.353809 4.698514 2.060897 3.786982 6.097565 3.735452 6.590941 6.003403 0.000000 6.092616 3.272067 5.082646 1.015524 7.422115 4.104205 2.704088 4.830932 2.100853 4.405379 6.242448 2.552240 6.047801 5.041039 1.762080 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H5BrN4</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="-2.177411"
                                 y3="-0.70846"
                                 z3="-0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.53294"
                                 y3="-1.491326"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.207537"
                                 y3="2.386459"
                                 z3="-0.000925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.634227"
                                 y3="-2.488259"
                                 z3="0.001702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.225759"
                                 y3="3.108904"
                                 z3="0.001851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.679383"
                                 y3="1.11302"
                                 z3="-0.000899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.505851"
                                 y3="-0.037062"
                                 z3="-0.001517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.24028"
                                 y3="0.935213"
                                 z3="0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.902969"
                                 y3="-1.320094"
                                 z3="-0.001299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.232183"
                                 y3="-0.404495"
                                 z3="0.001113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.597944"
                                 y3="2.087138"
                                 z3="0.001132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.59556"
                                 y3="0.064376"
                                 z3="-0.002931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.594322"
                                 y3="3.200526"
                                 z3="-0.000873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.212829"
                                 y3="2.53479"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.124183"
                                 y3="-3.369081"
                                 z3="0.002552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.649745"
                                 y3="-2.487276"
                                 z3="0.005116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 Br 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.9949999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9979314 0.6628011 0.3982763</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= 2850 NPrTT= 14596 LenC2= 2740 LenP2D= 10021.</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= 121 RedAO= T EigKep= 1.02D-03 NBF= 121</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121</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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16.</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">-463.292935747355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.275063716698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017872030657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.372454882521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097391165824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.396920327926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024465445405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.438763780862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041843452936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442131152809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003367371947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442476703318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345550509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442524637644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047934325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442530361743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005724099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442530611763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442530644423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442530648101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442530648233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442530648259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.442530648265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-463.442530648</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">4.523548097555e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.117213821557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.798792353075e+02</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=28271822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64153 IEndB=       64153 NGot=   939524096 MDV=   912216673</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   912216673 LenY=   912201591</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=   7381 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523811 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=28261094.</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= 7381 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 0 Test12= 6.18D-15 1.96D-09 XBig12= 4.40D+02 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 49 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 6.18D-15 1.96D-09 XBig12= 1.24D+02 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 6.18D-15 1.96D-09 XBig12= 9.78D-01 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 6.18D-15 1.96D-09 XBig12= 1.53D-03 5.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.18D-15 1.96D-09 XBig12= 2.56D-07 6.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.18D-15 1.96D-09 XBig12= 2.41D-11 5.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.18D-15 1.96D-09 XBig12= 5.66D-15 9.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 246 with 51 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 113.61 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">150.261 -16.809 149.160 0.009 -0.003 41.415</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.146 -61.278 347.339 -0.013 0.008 58.568</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">PT458.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 04:22:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-14.04158 -14.03578 -14.01559 -14.01279 -10.00937 -10.00506 -9.99690 -9.95393 -9.95178 -9.92627 -0.91643 -0.87815 -0.84741 -0.83507 -0.75414 -0.74089 -0.69969 -0.61937 -0.59517 -0.53500 -0.52581 -0.51139 -0.48402 -0.45508 -0.42318 -0.40569 -0.40544 -0.36665 -0.35098 -0.32691 -0.30571 -0.30344 -0.29962 -0.25248 -0.24637 -0.23458 -0.21732 -0.20686</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.07471 -0.05464 -0.05125 -0.02038 0.02298 0.03969 0.04128 0.06138 0.06294 0.06729 0.08035 0.10436 0.11093 0.11831 0.14046 0.15736 0.20178 0.20624 0.22840 0.23628 0.25585 0.27294 0.27770 0.29589 0.31702 0.32638 0.32909 0.34538 0.36482 0.36859 0.37233 0.38201 0.39203 0.39703 0.40016 0.40871 0.41695 0.43895 0.45851 0.46473 0.47169 0.49447 0.50007 0.51676 0.54061 0.54732 0.59760 0.61812 0.62923 0.65666 0.66574 0.68989 0.70535 0.71715 0.78790 0.82211 0.85261 0.87505 0.90629 0.95233 0.95933 0.99150 1.02992 1.05162 1.07022 1.11586 1.16154 1.26929 1.33280 1.36607 1.41161 1.49283 7.82208 22.26501 22.48753 22.55656 22.61414 22.66835 22.71371 31.45231 31.46466 31.50011 31.54453</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br N N N N C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">0.046635 0.002097 -0.668421 -0.633693 -0.043388 0.387217 -0.461917 0.361924 0.202470 -0.493149 -0.253221 0.221146 0.354178 0.318595 0.341271 0.318256</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Br N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.046635 0.002097 0.004352 0.025834 -0.043388 0.387217 -0.240772 0.361924 0.202470 -0.493149 -0.253221</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">3.14086092e+00 -6.25543233e-01 2.08900112e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50260620e+02 -1.68093470e+01 1.49160269e+02 8.60253974e-03 -3.43966386e-03 4.14154929e+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">-7.2859 -1.7231 -1.0673 -0.0006 -0.0002 -0.0001 68.9540 114.7271 154.6305</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">68.9438 114.7251 154.6293 187.0596 201.8633 246.4629 255.0615 328.0290 409.6785 418.9707 433.8295 446.2285 504.4844 514.3816 523.9560 540.2409 580.8935 608.8762 678.9942 697.8217 747.4526 833.1843 842.1490 950.6929 1018.2575 1076.1899 1179.7887 1256.5812 1311.8475 1375.7929 1464.2978 1487.7937 1537.0363 1611.4590 1627.2702 1646.7401 2158.0069 3148.5135 3537.2790 3553.7584 3684.1704 3707.7751</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">7.2534 16.0997 6.7285 6.7660 4.0914 6.8331 8.4795 3.6356 1.1681 7.3576 1.1525 4.5077 1.2335 2.5957 1.4402 6.2273 4.4734 5.4222 8.7747 6.8114 3.5766 1.8711 7.9623 4.8868 1.5847 1.3428 6.1043 1.7237 6.4374 6.7507 5.6733 4.6471 5.1821 1.7966 2.5118 1.2712 12.5948 1.0924 1.0468 1.0452 1.1031 1.1048</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0203 0.1248 0.0948 0.1395 0.0982 0.2446 0.3250 0.2305 0.1155 0.7609 0.1278 0.5288 0.1850 0.4046 0.2329 1.0708 0.8894 1.1844 2.3835 1.9542 1.1773 0.7653 3.3271 2.6023 0.9681 0.9163 5.0060 1.6035 6.5273 7.5285 7.1671 6.0606 7.2131 2.7488 3.9189 2.0311 34.5580 6.3804 7.7168 7.7770 8.8216 8.9488</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">2.1517 3.0309 8.2601 1.1517 3.5936 3.4923 12.3421 0.5612 141.6632 2.1089 29.4986 0.4023 314.1115 91.7221 24.8908 4.9986 9.7261 1.8823 2.0589 0.0657 0.4384 61.1615 76.4684 12.2193 23.6524 1.1787 31.3650 51.9727 56.7639 89.1715 2.9884 215.0858 185.0251 34.5133 866.2415 257.8070 90.7556 14.0390 88.2753 131.1898 35.8980 40.9088</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">35 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.32 0.00 0.00 -0.25 0.00 0.00 -0.43 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 0.23 0.00 0.00 0.33 0.00 0.00 0.41 0.00 0.00 -0.36 0.00 0.00 -0.29 0.06 0.20 0.00 0.04 -0.06 0.00 0.09 -0.05 0.00 0.04 -0.07 0.00 -0.70 -0.55 0.00 0.07 -0.05 0.00 0.06 -0.07 0.00 0.09 -0.04 0.00 0.04 -0.07 0.00 0.08 -0.04 0.00 -0.12 -0.19 0.00 0.06 -0.08 0.00 0.10 -0.05 0.00 0.09 -0.06 0.00 0.03 -0.07 0.00 0.04 -0.08 0.00 0.00 0.00 0.07 0.00 0.00 -0.34 0.00 0.00 0.12 0.00 0.00 0.26 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.28 0.00 0.00 -0.06 0.00 0.00 -0.34 0.00 0.00 -0.10 0.00 0.00 0.30 0.00 0.00 0.10 0.00 0.00 0.35 0.00 0.00 0.24 0.00 0.00 0.52 -0.05 0.11 0.00 0.08 -0.17 0.00 -0.26 0.02 0.00 0.27 0.08 0.00 0.24 -0.03 0.00 -0.08 -0.05 0.00 -0.01 0.01 0.00 -0.05 -0.19 0.00 0.08 -0.03 0.00 0.02 -0.20 0.00 -0.04 -0.20 0.00 -0.01 0.08 0.00 -0.39 -0.08 0.00 -0.29 0.17 0.00 0.44 -0.02 0.00 0.27 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.24 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.40 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.60 0.00 0.00 0.44 0.00 0.00 0.21 0.00 0.00 0.35 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.37 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.24 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.39 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.28 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.46 0.00 0.00 -0.07 0.00 0.00 -0.53 0.23 0.04 0.00 -0.09 -0.05 0.00 -0.30 0.04 0.00 -0.25 -0.13 0.00 0.04 0.08 0.00 -0.14 -0.01 0.00 -0.13 -0.02 0.00 -0.11 -0.03 0.00 -0.11 -0.05 0.00 -0.03 -0.02 0.00 -0.13 -0.03 0.00 -0.13 -0.01 0.00 -0.43 -0.05 0.00 -0.32 0.20 0.00 -0.41 -0.04 0.00 -0.25 -0.31 0.00 0.05 0.01 0.00 -0.09 -0.07 0.00 0.15 -0.15 0.00 0.16 0.12 0.00 -0.04 0.11 0.00 -0.11 -0.03 0.00 -0.17 -0.04 0.00 -0.11 0.03 0.00 -0.09 -0.04 0.00 -0.05 -0.01 0.00 -0.12 0.05 0.00 -0.17 -0.03 0.00 0.37 0.01 0.00 0.20 -0.42 0.00 0.45 -0.04 0.00 0.16 0.43 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.97 0.03 -0.02 0.00 -0.25 -0.10 0.00 0.06 0.13 0.00 -0.10 0.28 0.00 0.13 -0.26 0.00 0.12 0.09 0.00 -0.09 0.03 0.00 0.16 -0.10 0.00 -0.29 0.11 0.00 -0.11 0.01 0.00 0.22 -0.17 0.00 -0.07 -0.26 0.00 0.00 0.09 0.00 0.05 0.19 0.00 0.13 0.15 0.00 -0.11 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 0.26 0.00 0.00 -0.93 0.00 0.00 0.14 0.00 0.00 0.09 -0.01 0.01 0.00 0.07 -0.01 0.00 0.20 0.03 0.00 -0.13 0.00 0.00 0.13 -0.02 0.00 -0.05 0.12 0.00 -0.01 0.13 0.00 -0.05 -0.06 0.00 0.06 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-0.22 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 -0.10 -0.25 0.00 -0.04 0.25 0.00 0.07 0.51 0.00 0.27 -0.30 0.01 0.11 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.42 0.00 0.00 0.02 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 0.08 0.00 0.00 -0.51 0.00 0.00 0.32 0.00 -0.01 0.00 -0.06 0.25 0.00 -0.05 -0.06 0.00 0.04 0.04 0.00 0.07 0.03 0.00 0.17 -0.12 0.00 0.15 -0.16 0.00 0.07 0.08 0.00 -0.08 -0.05 0.00 -0.02 0.22 0.00 -0.32 -0.21 0.00 0.16 -0.31 0.00 -0.31 -0.25 0.00 -0.10 0.27 0.00 0.33 -0.13 0.00 0.04 0.35 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.35 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.63 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.47 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 0.00 0.04 0.33 0.00 -0.01 0.04 0.00 0.13 -0.21 0.00 0.13 -0.23 0.00 -0.20 0.10 0.00 -0.31 0.03 0.00 -0.02 0.05 0.00 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               <property>
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                        <array dataType="xsd:double" id="a1.21" size="3">0.000213644 0.000208864 -0.000038613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000109998 0.000065157 0.000129231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000153750 0.000148008 -0.000040042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000040525 -0.000153494 -0.000440464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000094985 -0.000215309 0.000251134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000406674 -0.000084173 -0.000025919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000031730 0.000015443 -0.000013687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001374 -0.000033885 -0.000012552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000036846 0.000012021 0.000028639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000044024 -0.000047155 -0.000004237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000025079 0.000016704 0.000046184</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.319791"
                        y3="-1.200326"
                        z3="-0.036791"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.707765"
                        y3="2.505035"
                        z3="-0.008371"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.397608"
                        y3="-0.156629"
                        z3="-0.088373"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.388211"
                        y3="0.242223"
                        z3="0.057582"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.028536"
                        y3="1.305388"
                        z3="-0.017742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.386293"
                        y3="1.24972"
                        z3="-0.047712"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.773162"
                        y3="0.061305"
                        z3="0.002865"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.027138"
                        y3="-0.014751"
                        z3="-0.056143"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.007464"
                        y3="-1.13519"
                        z3="-0.009104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.196675"
                        y3="0.108837"
                        z3="0.032935"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.976318"
                        y3="2.171339"
                        z3="-0.063355"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.726567"
                        y3="2.522195"
                        z3="0.013707"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.206665"
                        y3="3.388922"
                        z3="-0.024418"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.778425"
                        y3="-1.100529"
                        z3="-0.093228"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.021111"
                        y3="0.644687"
                        z3="-0.109027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.9949999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,8,6,9,10,1,5,3,4,2/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,11.2/rA:16BrN2NNN1C3C3C3C3C3C2HHHHH/rB:;;;;s3;s6;s6;s2s4s7;s1s2s8;s5s8;s7;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
