<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236673</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.39099"
                        y3="-2.70725"
                        z3="-1.12905"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.61842"
                        y3="0.04715"
                        z3="0.12297"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.57946"
                        y3="1.74398"
                        z3="-1.13891"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.15739"
                        y3="1.78389"
                        z3="0.26463"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.03461"
                        y3="-0.4157"
                        z3="0.08506"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.77012"
                        y3="-0.08907"
                        z3="0.01564"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3426"
                        y3="0.00928"
                        z3="0.46033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.49969"
                        y3="0.33867"
                        z3="-0.81342"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.55242"
                        y3="-1.04426"
                        z3="0.86771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.48405"
                        y3="1.22639"
                        z3="-0.04943"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.05796"
                        y3="0.99709"
                        z3="1.59206"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.94537"
                        y3="-1.22343"
                        z3="0.24164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.87075"
                        y3="0.99011"
                        z3="-0.67094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.97207"
                        y3="0.06615"
                        z3="-0.58509"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.81104"
                        y3="1.16784"
                        z3="-0.26141"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.50693"
                        y3="-1.21783"
                        z3="-0.68813"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.14241"
                        y3="0.89602"
                        z3="-0.06093"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.67156"
                        y3="-0.42771"
                        z3="-0.16794"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.87729"
                        y3="-1.50587"
                        z3="-0.48083"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.38275"
                        y3="0.98388"
                        z3="0.3561"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.03228"
                        y3="-1.01773"
                        z3="0.80233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.89046"
                        y3="-0.22493"
                        z3="-1.69689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.02174"
                        y3="-2.02046"
                        z3="0.88551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6519"
                        y3="-0.70071"
                        z3="1.91979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5987"
                        y3="1.71061"
                        z3="0.94484"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.89101"
                        y3="1.92425"
                        z3="-0.68637"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.05433"
                        y3="0.83678"
                        z3="2.00629"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77325"
                        y3="0.89741"
                        z3="2.41408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0824"
                        y3="2.03723"
                        z3="1.23934"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.62793"
                        y3="-1.79233"
                        z3="0.89667"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.88768"
                        y3="-1.69291"
                        z3="-0.75632"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.79973"
                        y3="0.61333"
                        z3="-1.70646"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.50652"
                        y3="1.89169"
                        z3="-0.63118"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.3929"
                        y3="2.1762"
                        z3="-0.19944"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.51291"
                        y3="1.96622"
                        z3="-1.38115"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.27736"
                        y3="-2.51499"
                        z3="-0.56706"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.74889"
                        y3="1.04506"
                        z3="1.3893"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.0655"
                        y3="1.32016"
                        z3="-0.43554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C14H18BrNO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.0580999999998</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/C14H18BrNO4/c1-9(16-2-4-18-5-3-16)14(17)10-6-12-13(7-11(10)15)20-8-19-12/h6-7,9,14,17H,2-5,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,13,15,19,20,7,14,16,17,18,8,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrOOOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s6;s6;s7;s2s9;s2s10;s8;s14;s1s14;s4s15;s5s17;s16s18;s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s3;s19;s20;s20;/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-30211.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=000236673.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236673</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 12 13 8 35 17 20 18 20 7 9 10 8 11 21 14 22 12 23 24 13 25 26 27 28 29 30 31 32 33 15 16 17 34 19 18 19 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.9126 1.4427 1.4417 1.4447 0.9896 1.3873 1.4662 1.3864 1.4675 1.4984 1.5001 1.4981 1.5625 1.5289 1.1261 1.5141 1.1184 1.5377 1.1113 1.1112 1.5379 1.1118 1.1155 1.0975 1.0942 1.0986 1.1039 1.1044 1.1042 1.1039 1.4221 1.3947 1.3735 1.0934 1.4156 1.4296 1.3752 1.089 1.0979 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">12 8 17 18 7 7 9 6 6 6 8 8 11 3 3 3 7 7 14 6 6 6 12 12 23 6 6 6 13 13 25 7 7 7 27 27 28 2 2 2 9 9 30 2 2 2 10 10 32 8 8 15 14 14 17 1 1 14 4 4 15 5 5 17 16 16 18 4 4 4 5 5 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 35 20 20 9 10 10 8 11 21 11 21 21 7 14 22 14 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 15 16 16 17 34 34 14 19 19 15 18 18 17 19 19 18 36 36 5 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">112.2956 109.0056 106.0741 105.9748 111.7181 114.1585 109.5878 106.6092 116.0689 107.0263 111.5177 106.9285 108.2485 111.0343 105.2319 107.0329 111.3151 110.4401 111.5958 108.3816 108.6273 112.8052 109.68 109.9021 107.4082 108.2014 113.1239 108.7092 109.5927 110.1648 107.0354 110.8084 112.0565 111.71 107.5139 106.2494 108.2349 110.7004 102.3697 108.9305 112.246 111.7241 110.4515 110.2164 109.0619 102.455 111.9269 112.2888 110.4566 117.9271 121.8241 120.2486 116.856 120.1151 123.0197 120.6756 116.1125 123.2119 128.0812 109.8394 122.0791 110.0123 128.0362 121.9514 115.6526 122.1827 122.1643 108.0947 107.8794 107.9103 107.8238 107.8432 117.0013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">13 13 13 12 12 12 35 35 35 20 20 17 17 17 20 20 18 18 18 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 11 11 11 21 21 21 6 6 6 8 8 8 21 21 21 3 3 7 7 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 16 16 8 8 15 15 14 14 34 34 1 1 14 14 4 4 15 15 5 5 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">12 12 12 13 13 13 8 8 8 17 17 20 20 20 18 18 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">9 30 31 10 32 33 7 14 22 15 18 5 37 38 17 19 4 37 38 8 11 21 8 11 21 12 23 24 12 23 24 13 25 26 13 25 26 3 14 22 3 14 22 3 14 22 27 28 29 27 28 29 27 28 29 15 16 15 16 15 16 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 17 34 17 34 1 19 1 19 4 18 4 18 18 36 18 36 5 19 5 19 16 36 16 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-58.2135 -178.0286 65.0101 58.8058 -64.4426 178.4922 64.5775 -174.8694 -56.0288 179.75 -0.4592 0.6804 117.0247 -115.7029 0.3685 -179.6325 -0.6452 -117.0257 115.7816 -150.235 84.8725 -36.0848 84.7235 -40.1689 -161.1263 172.8864 53.7758 -65.1853 -59.5725 -178.6831 62.3558 -173.5216 64.861 -53.8862 60.3154 -61.302 179.9508 -79.8113 163.3039 38.7592 47.8177 -69.0671 166.3882 165.972 49.0872 -75.4575 -166.8012 -46.7128 74.9365 70.859 -169.0526 -47.4033 -46.5002 73.5883 -164.7624 -21.5784 158.2522 98.7897 -81.3796 -137.3185 42.5121 57.5992 171.3013 -63.994 176.0442 -70.2537 54.451 -66.0899 47.6122 172.3169 -59.0072 62.5539 -172.544 64.7622 -173.6768 -48.7746 -177.7225 -56.1615 68.7407 179.9007 0.9702 0.0673 -178.8632 -0.0521 179.9967 179.7747 -0.1766 179.8493 0.0817 -1.2539 178.9784 -179.8298 -0.0442 0.1234 179.9091 0.0587 -179.9403 179.8643 -0.1347 -179.9692 0.2451 0.0297 -179.756</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12090 NPrTT= 60837 LenC2= 10546 LenP2D= 33951.</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= 237 RedAO= T EigKep= 3.73D-04 NBF= 237</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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 32 out of a maximum of 226</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="108">0.00004 0.00278 0.00296 0.00431 0.00574 0.00623 0.00767 0.01098 0.01395 0.01677 0.01808 0.01916 0.01963 0.02029 0.02052 0.02171 0.02206 0.02275 0.02716 0.03155 0.04136 0.04429 0.04883 0.04903 0.05078 0.05306 0.05386 0.05695 0.05802 0.05895 0.05967 0.06067 0.06274 0.06392 0.06916 0.07699 0.08686 0.08754 0.08927 0.08989 0.09358 0.10847 0.11444 0.11590 0.11749 0.11758 0.12919 0.15015 0.15489 0.15659 0.15925 0.15992 0.16030 0.16201 0.17203 0.17741 0.18101 0.18615 0.21107 0.22153 0.22865 0.23268 0.23450 0.24184 0.24763 0.24941 0.25428 0.26172 0.27406 0.28227 0.28398 0.29243 0.30373 0.30823 0.31425 0.31708 0.32029 0.32407 0.32444 0.32536 0.32907 0.33130 0.33226 0.33255 0.33294 0.33612 0.33750 0.33892 0.33916 0.34240 0.34306 0.34536 0.34897 0.34972 0.35727 0.36973 0.37966 0.38296 0.39007 0.40417 0.40961 0.41428 0.44947 0.45428 0.45919 0.48209 0.48971 0.50826</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.04142828D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00092423 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000453 0.00000444 0.00000444</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">3.73481 2.77949 2.77902 2.75705 1.92092 2.68195 2.80727 2.67626 2.81707 2.85401 2.82717 2.81722 3.00071 2.90554 2.10073 2.87683 2.10079 2.90299 2.08719 2.10750 2.90758 2.10821 2.08351 2.08338 2.08513 2.08853 2.08298 2.10121 2.10186 2.08331 2.69763 2.67584 2.62982 2.06273 2.68484 2.66652 2.63649 2.06216 2.07932 2.09086 1.90809 1.77188 1.83206 1.82636 1.95115 2.04268 1.91182 1.82487 1.97116 1.92496 1.94807 1.89523 1.89777 1.86681 1.91218 1.91745 1.99868 1.88520 1.88282 1.92843 1.90926 1.92598 1.90569 1.91007 1.88375 1.91371 1.94333 1.91515 1.90473 1.89566 1.89050 1.90763 1.95197 1.94658 1.87225 1.87936 1.90316 1.93965 1.84340 1.91633 1.93654 1.91599 1.91068 1.94933 1.91530 1.84272 1.91110 1.93284 1.91144 2.06609 2.15009 2.06689 2.06407 2.06353 2.15523 2.10679 2.02003 2.15623 2.23034 1.92219 2.13042 1.93195 2.22828 2.12281 2.02587 2.12915 2.12814 1.87601 1.90436 1.90474 1.90083 1.89907 1.97625 -1.00767 -3.10923 1.11552 1.01972 -1.10300 3.12175 0.52595 2.70171 -1.51601 3.01031 -0.15441 0.24456 2.30325 -1.81225 0.15144 -3.00877 -0.24306 -2.30404 1.81743 -1.38570 2.77610 0.64868 2.67261 0.55122 -1.57620 2.98984 0.89138 -1.17857 -0.99993 -3.09839 1.11485 -3.04211 1.13139 -0.96142 0.99722 -1.11246 3.07792 -0.77450 -2.89657 1.28863 1.36204 -0.76004 -2.85802 -2.82934 1.33177 -0.76621 3.13477 -1.07781 1.05868 1.08454 -3.12804 -0.99156 -1.00577 1.06484 -3.08186 -0.29086 2.83416 1.80617 -1.35199 -2.37772 0.74730 1.01367 3.05924 -1.10970 3.11427 -1.12335 0.99089 -1.11053 0.93504 3.04928 -1.02553 1.09961 -3.07400 1.10734 -3.05070 -0.94113 -3.11818 -0.99304 1.11654 3.13743 0.02346 0.01161 -3.10236 -0.01610 -3.13953 3.10891 -0.01451 3.11251 -0.00346 -0.05826 3.10895 -3.11601 0.01810 0.00825 -3.14083 0.00143 -3.12286 3.12146 -0.00283 -3.12056 0.02852 0.00059 -3.13352</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="216">3.73474 2.77935 2.77898 2.75732 1.92092 2.68195 2.80733 2.67625 2.81716 2.85408 2.82689 2.81728 3.00030 2.90541 2.10073 2.87672 2.10081 2.90306 2.08720 2.10751 2.90766 2.10821 2.08356 2.08343 2.08508 2.08852 2.08299 2.10121 2.10183 2.08333 2.69759 2.67592 2.62981 2.06275 2.68480 2.66644 2.63646 2.06216 2.07942 2.09077 1.90820 1.77163 1.83237 1.82663 1.95105 2.04276 1.91180 1.82497 1.97130 1.92488 1.94806 1.89515 1.89768 1.86697 1.91199 1.91711 1.99877 1.88547 1.88281 1.92837 1.90948 1.92602 1.90546 1.91016 1.88369 1.91360 1.94331 1.91514 1.90476 1.89574 1.89054 1.90736 1.95210 1.94664 1.87233 1.87935 1.90317 1.93972 1.84332 1.91636 1.93662 1.91584 1.91074 1.94935 1.91524 1.84267 1.91111 1.93293 1.91142 2.06623 2.14997 2.06687 2.06408 2.06351 2.15524 2.10685 2.02000 2.15621 2.23025 1.92226 2.13044 1.93207 2.22818 2.12280 2.02589 2.12909 2.12818 1.87618 1.90438 1.90478 1.90079 1.89909 1.97608 -1.00741 -3.10906 1.11565 1.01949 -1.10322 3.12162 0.52528 2.70114 -1.51691 3.01188 -0.15242 0.24139 2.30013 -1.81555 0.14948 -3.01025 -0.23990 -2.30097 1.82072 -1.38556 2.77609 0.64875 2.67279 0.55126 -1.57609 2.98956 0.89128 -1.17875 -1.00018 -3.09847 1.11469 -3.04192 1.13164 -0.96120 0.99750 -1.11213 3.07822 -0.77483 -2.89684 1.28813 1.36195 -0.76007 -2.85828 -2.82960 1.33157 -0.76664 3.13550 -1.07708 1.05955 1.08504 -3.12754 -0.99091 -1.00511 1.06550 -3.08106 -0.29127 2.83370 1.80589 -1.35233 -2.37760 0.74737 1.01365 3.05921 -1.10971 3.11434 -1.12329 0.99098 -1.11062 0.93495 3.04922 -1.02550 1.09959 -3.07397 1.10729 -3.05080 -0.94119 -3.11811 -0.99302 1.11659 3.13750 0.02367 0.01173 -3.10210 -0.01625 -3.13957 3.10871 -0.01461 3.11293 -0.00350 -0.05800 3.10876 -3.11592 0.01808 0.00824 -3.14095 0.00142 -3.12331 3.12183 -0.00289 -3.12098 0.02820 0.00067 -3.13333</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">0.000044 0.000010 0.006160 0.000924</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">-1.738911e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 12 13 8 35 17 20 18 20 7 9 10 8 11 21 14 22 12 23 24 13 25 26 27 28 29 30 31 32 33 15 16 17 34 19 18 19 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.9764 1.4708 1.4706 1.459 1.0165 1.4192 1.4855 1.4162 1.4907 1.5103 1.4961 1.4908 1.5879 1.5375 1.1117 1.5224 1.1117 1.5362 1.1045 1.1152 1.5386 1.1156 1.1025 1.1025 1.1034 1.1052 1.1023 1.1119 1.1123 1.1024 1.4275 1.416 1.3916 1.0916 1.4208 1.4111 1.3952 1.0912 1.1003 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">12 8 17 18 7 7 9 6 6 6 8 8 11 3 3 3 7 7 14 6 6 6 12 12 23 6 6 6 13 13 25 7 7 7 27 27 28 2 2 2 9 9 30 2 2 2 10 10 32 8 8 15 14 14 17 1 1 14 4 4 15 5 5 17 16 16 18 4 4 4 5 5 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 35 20 20 9 10 10 8 11 21 11 21 21 7 14 22 14 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 15 16 16 17 34 34 14 19 19 15 18 18 17 19 19 18 36 36 5 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">109.3256 101.5212 104.9695 104.6426 111.7926 117.0368 109.5392 104.5574 112.939 110.2921 111.616 108.5885 108.7342 106.9602 109.5596 109.862 114.5157 108.0139 107.8778 110.4908 109.3924 110.3506 109.1879 109.439 107.931 109.6477 111.3449 109.7301 109.1332 108.6131 108.3175 109.2993 111.8398 111.5311 107.2723 107.6793 109.0429 111.1338 105.6191 109.7975 110.9556 109.7784 109.4739 111.6884 109.7383 105.5802 109.4978 110.7435 109.5175 118.3781 123.1911 118.4243 118.2625 118.2316 123.4856 120.71 115.7395 123.543 127.7889 110.1335 122.0642 110.6925 127.6711 121.6278 116.0736 121.9916 121.9334 107.4872 109.112 109.1337 108.9093 108.8088 113.2306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 13 12 12 12 35 35 35 20 20 17 17 17 20 20 18 18 18 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 11 11 11 21 21 21 6 6 6 8 8 8 21 21 21 3 3 7 7 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 16 16 8 8 15 15 14 14 34 34 1 1 14 14 4 4 15 15 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">12 12 12 13 13 13 8 8 8 17 17 20 20 20 18 18 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">9 30 31 10 32 33 7 14 22 15 18 5 37 38 17 19 4 37 38 8 11 21 8 11 21 12 23 24 12 23 24 13 25 26 13 25 26 3 14 22 3 14 22 3 14 22 27 28 29 27 28 29 27 28 29 15 16 15 16 15 16 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 17 34 17 34 1 19 1 19 4 18 4 18 18 36 18 36 5 19 5 19 16 36 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-57.735 -178.146 63.9143 58.4254 -63.1973 178.8633 30.1349 154.7966 -86.861 172.4781 -8.8469 14.0123 131.9666 -103.8343 8.6768 -172.3895 -13.9261 -132.0116 104.1309 -79.3947 159.0588 37.1666 153.1293 31.5828 -90.3095 171.3049 51.0721 -67.5272 -57.2917 -177.5246 63.8761 -174.3002 64.824 -55.0851 57.1365 -63.7393 176.3516 -44.3756 -165.9614 73.8332 78.0389 -43.5469 -163.7523 -162.1095 76.3047 -43.9007 179.6091 -61.7537 60.6576 62.1393 -179.2235 -56.8122 -57.6263 61.0108 -176.5778 -16.665 162.3856 103.4859 -77.4636 -136.2332 42.8174 58.0791 175.2816 -63.5814 178.4345 -64.363 56.774 -63.6284 53.5741 174.7111 -58.7585 63.0031 -176.1272 63.446 -174.7924 -53.9227 -178.6584 -56.8968 63.9729 179.7615 1.3443 0.665 -177.7523 -0.9225 -179.8816 178.1277 -0.8315 178.3339 -0.1981 -3.3382 178.1298 -178.5342 1.0368 0.4724 -179.9566 0.0822 -178.9266 178.8466 -0.1622 -178.7948 1.6339 0.0336</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.39099"
                                 y3="-2.707249"
                                 z3="-1.129053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.618421"
                                 y3="0.047148"
                                 z3="0.122967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.579458"
                                 y3="1.743983"
                                 z3="-1.138913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.157392"
                                 y3="1.783888"
                                 z3="0.264628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.034611"
                                 y3="-0.415698"
                                 z3="0.085063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.770117"
                                 y3="-0.08907"
                                 z3="0.015638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.342602"
                                 y3="0.009283"
                                 z3="0.460333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.499686"
                                 y3="0.338667"
                                 z3="-0.813424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.552418"
                                 y3="-1.04426"
                                 z3="0.867708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.484052"
                                 y3="1.226385"
                                 z3="-0.049426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.057959"
                                 y3="0.997092"
                                 z3="1.592058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.945372"
                                 y3="-1.223434"
                                 z3="0.24164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.870751"
                                 y3="0.990112"
                                 z3="-0.670939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.97207"
                                 y3="0.066151"
                                 z3="-0.585087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.811039"
                                 y3="1.167841"
                                 z3="-0.261409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.506929"
                                 y3="-1.217831"
                                 z3="-0.688125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.142412"
                                 y3="0.896022"
                                 z3="-0.060929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.671555"
                                 y3="-0.427713"
                                 z3="-0.16794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.877288"
                                 y3="-1.505866"
                                 z3="-0.480832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.38275"
                                 y3="0.983879"
                                 z3="0.3561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.032281"
                                 y3="-1.017732"
                                 z3="0.802328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.890456"
                                 y3="-0.224928"
                                 z3="-1.696885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.021738"
                                 y3="-2.020463"
                                 z3="0.885508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.651901"
                                 y3="-0.70071"
                                 z3="1.919791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.598704"
                                 y3="1.710614"
                                 z3="0.944843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.891014"
                                 y3="1.924251"
                                 z3="-0.68637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.054328"
                                 y3="0.836777"
                                 z3="2.006287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.773248"
                                 y3="0.897408"
                                 z3="2.414076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.082398"
                                 y3="2.03723"
                                 z3="1.239337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.627933"
                                 y3="-1.792334"
                                 z3="0.896668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.887684"
                                 y3="-1.692913"
                                 z3="-0.75632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.799731"
                                 y3="0.613329"
                                 z3="-1.706463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.506515"
                                 y3="1.891687"
                                 z3="-0.631176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.392895"
                                 y3="2.176198"
                                 z3="-0.199437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.512909"
                                 y3="1.966217"
                                 z3="-1.381151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.277356"
                                 y3="-2.514989"
                                 z3="-0.567057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.748892"
                                 y3="1.045065"
                                 z3="1.389298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.065495"
                                 y3="1.320163"
                                 z3="-0.435536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H18BrNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.0580999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18BrNO4/c1-9(16-2-4-18-5-3-16)14(17)10-6-12-13(7-11(10)15)20-8-19-12/h6-7,9,14,17H,2-5,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,13,15,19,20,7,14,16,17,18,8,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrOOOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s6;s6;s7;s2s9;s2s10;s8;s14;s1s14;s4s15;s5s17;s16s18;s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.728096 0.000000 4.555802 5.464681 0.000000 6.024819 9.929897 4.940574 0.000000 5.318693 10.663149 6.138413 2.374855 0.000000 4.261194 2.853579 3.080918 7.180554 7.811868 0.000000 3.593193 4.289275 2.479750 5.782513 6.402365 1.498408 0.000000 3.189127 5.211838 1.444721 4.993920 5.657278 2.454620 1.562517 0.000000 4.722611 2.452382 4.543052 8.234276 8.645501 1.500135 2.481772 3.749382 0.000000 5.626280 2.444555 3.145084 7.668188 8.676528 1.498118 2.515353 3.205960 2.449824 0.000000 4.819340 4.884510 2.871413 5.438842 6.433228 2.568333 1.528918 2.555687 3.303654 2.938192 0.000000 5.705897 1.442725 5.456436 9.586701 10.013841 2.463654 3.814101 4.828814 1.537656 2.867366 4.676146 0.000000 6.447190 1.441693 4.382068 9.111132 10.033147 2.459407 3.832706 4.421639 2.871255 1.537868 4.433801 2.395445 0.000000 2.885360 6.628444 2.351400 3.717380 4.145542 3.793274 2.540442 1.514090 4.880022 4.635741 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4949644 0.1477588 0.1216311</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.04178 -0.03637 -0.03447 0.02029 0.03183 0.03881 0.04097 0.04455 0.05543 0.05757 0.07751 0.09013 0.09341 0.10055 0.10083 0.10416 0.10933 0.11596 0.12246 0.12683 0.13035 0.14621 0.14764 0.15638 0.16021 0.16283 0.16509 0.17672 0.17976 0.18198 0.19027 0.19546 0.20069 0.20375 0.21016 0.21506 0.22152 0.22397 0.22970 0.23529 0.23952 0.24348 0.25097 0.26054 0.26618 0.27214 0.27892 0.29066 0.30326 0.31023 0.31386 0.32744 0.33032 0.33451 0.33891 0.34803 0.35510 0.36488 0.36879 0.37512 0.37683 0.38374 0.38727 0.40035 0.40295 0.40784 0.41244 0.42076 0.42419 0.42647 0.43059 0.44053 0.45433 0.45878 0.46042 0.48305 0.48897 0.49143 0.50094 0.51467 0.52977 0.54361 0.57019 0.57984 0.59212 0.62928 0.63571 0.64929 0.66749 0.69137 0.69439 0.71454 0.74918 0.75838 0.76794 0.78762 0.79634 0.81047 0.82045 0.82361 0.83316 0.86252 0.87424 0.88019 0.89908 0.92339 0.94048 0.94651 0.95977 0.96427 0.97960 0.98920 1.00783 1.01476 1.02768 1.04497 1.06060 1.07136 1.08780 1.09430 1.10937 1.12161 1.13230 1.13853 1.14899 1.16368 1.17073 1.17189 1.19443 1.20495 1.23180 1.26205 1.29509 1.31393 1.36829 1.38152 1.42752 1.50219 1.51153 1.72149 1.75175 1.77175 1.78263 8.31907 22.29210 22.45295 22.46965 22.52061 22.54920 22.55743 22.57032 22.60305 22.63842 22.65958 22.67024 22.69027 22.72209 22.79944 31.53918 41.52669 41.53222 41.53815 41.55033</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="237">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="237">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9624 0.6715 1.1891</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6706</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.2434 -127.2768 -127.6577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5932 -4.6944 -1.8874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4826 -0.5508 -0.9317 -2.5932 -4.6944 -1.8874</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-234.0136 31.0275 63.0855 24.5471 43.3694 14.6804 -2.1188 16.0548 19.1140 -12.8847</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8511.8333 -1587.6629 -611.1201 -247.9609 -228.0579 111.5508 -130.8412 -103.6647 -133.4055 -1538.3756 -1415.7559 -376.4387 -79.6965 -27.9177 10.1144</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="-0.688003"
                                 y3="-3.057165"
                                 z3="0.728143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.701405"
                                 y3="0.193492"
                                 z3="-0.173771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.856016"
                                 y3="0.757429"
                                 z3="-1.535217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.023699"
                                 y3="1.894576"
                                 z3="-0.688036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.131348"
                                 y3="0.008404"
                                 z3="0.29964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.800868"
                                 y3="0.24376"
                                 z3="0.152612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.42782"
                                 y3="-0.065937"
                                 z3="0.700126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.528755"
                                 y3="-0.302209"
                                 z3="-0.587241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.527243"
                                 y3="-0.997385"
                                 z3="-0.259914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.693679"
                                 y3="1.086057"
                                 z3="0.998738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.866954"
                                 y3="1.060433"
                                 z3="1.583738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.821237"
                                 y3="-0.640055"
                                 z3="-1.006768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.982625"
                                 y3="1.413002"
                                 z3="0.224725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.969926"
                                 y3="-0.301849"
                                 z3="-0.319825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.723457"
                                 y3="0.855263"
                                 z3="-0.68191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.655467"
                                 y3="-1.400705"
                                 z3="0.252532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.094085"
                                 y3="0.851025"
                                 z3="-0.441009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.749025"
                                 y3="-0.255292"
                                 z3="0.140551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.053929"
                                 y3="-1.409379"
                                 z3="0.503076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.355751"
                                 y3="1.292372"
                                 z3="-0.423788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.452148"
                                 y3="-1.006126"
                                 z3="1.29278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.798308"
                                 y3="-1.290936"
                                 z3="-1.018075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.879559"
                                 y3="-1.598152"
                                 z3="-0.922851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.773599"
                                 y3="-1.617683"
                                 z3="0.633566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.959907"
                                 y3="0.56719"
                                 z3="1.949793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.184949"
                                 y3="2.031299"
                                 z3="1.250374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.135468"
                                 y3="0.776088"
                                 z3="1.943957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.496552"
                                 y3="1.237039"
                                 z3="2.47251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.765434"
                                 y3="2.005699"
                                 z3="1.02014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.404357"
                                 y3="-1.545741"
                                 z3="-1.240647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.57579"
                                 y3="-0.103556"
                                 z3="-1.949253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.731737"
                                 y3="2.012962"
                                 z3="-0.677617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.686117"
                                 y3="1.977601"
                                 z3="0.858528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.198059"
                                 y3="1.685749"
                                 z3="-1.157027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.828757"
                                 y3="0.942292"
                                 z3="-1.305234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.556531"
                                 y3="-2.270631"
                                 z3="0.946311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.935295"
                                 y3="1.968965"
                                 z3="0.222029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.853772"
                                 y3="1.076301"
                                 z3="-1.387887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H18BrNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.0580999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18BrNO4/c1-9(16-2-4-18-5-3-16)14(17)10-6-12-13(7-11(10)15)20-8-19-12/h6-7,9,14,17H,2-5,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,13,15,19,20,7,14,16,17,18,8,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrOOOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s6;s6;s7;s2s9;s2s10;s8;s14;s1s14;s4s15;s5s17;s16s18;s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.225286 0.000000 4.696586 5.064519 0.000000 6.136136 9.886141 5.081578 0.000000 5.415224 10.844672 6.306843 2.400007 0.000000 4.837309 2.919275 2.625847 7.071534 7.937069 0.000000 3.664006 4.369728 2.449826 5.957320 6.571804 1.510279 0.000000 3.286414 5.212772 1.458969 5.055774 5.737578 2.451115 1.587909 0.000000 4.794502 2.480441 3.441108 8.097126 8.734753 1.496075 2.489347 3.095375 0.000000 6.036443 2.490465 3.818541 7.940832 8.918025 1.490807 2.559370 3.802546 2.439804 0.000000 4.483810 5.216545 3.133658 5.456669 6.223769 2.540689 1.537548 2.585406 3.835468 2.886737 0.000000 6.261314 1.470843 4.237357 9.206456 10.058884 2.491422 3.841663 4.326147 1.536195 2.876266 5.023817 0.000000 7.238221 1.470595 4.533880 9.065258 10.211315 2.476367 3.879420 4.841301 2.857093 1.538626 4.348559 2.399514 0.000000 2.961331 6.691289 2.435839 3.779602 4.218700 3.839241 2.616322 1.522352 4.551032 5.041240 2.975482 5.841562 6.218530 0.000000 4.285733 7.471594 2.718710 2.524147 3.646139 4.641108 3.562188 2.534001 5.583927 5.676549 3.447534 6.721200 6.790036 1.427524 0.000000 1.976374 7.539680 3.763128 4.165580 3.750940 4.751123 3.389485 2.585099 5.223577 5.945938 3.767217 6.641696 7.209854 1.415995 2.442784 0.000000 4.736042 8.824081 4.099920 1.419226 2.325728 5.955806 4.752961 3.804773 6.876874 6.942755 4.453458 8.074387 8.123562 2.419887 1.391643 2.760598 0.000000 4.191135 9.466300 5.004019 2.320330 1.416214 6.568888 5.210442 4.339502 7.324968 7.611146 5.012104 8.655274 8.889994 2.817358 2.452081 2.389036 1.411062 0.000000 2.891965 8.926545 4.912979 3.643531 2.523324 6.093796 4.682921 3.905156 6.638051 7.211318 4.758270 8.055416 8.522295 2.499372 2.881484 1.420754 2.449966 1.395170 0.000000 6.483309 11.114439 6.333048 1.485544 1.490731 8.243923 7.008925 6.098919 9.174826 9.162878 6.542631 10.375222 10.359399 4.667742 3.667595 4.626248 2.304392 2.301155 3.668368 0.000000 3.017585 4.652531 3.385715 6.505581 6.734836 2.163618 1.111659 2.209668 2.591710 3.080285 2.167435 4.095448 4.411031 2.993817 4.177156 3.300770 5.208000 5.379923 4.592491 7.387637 0.000000 2.894470 5.191988 2.113425 5.788623 6.211721 2.781375 2.202072 1.111692 2.847467 4.254504 3.507575 4.075259 5.134622 2.143011 3.328435 2.765412 4.480147 4.805539 4.143387 6.700679 2.418403 0.000000 4.193090 3.425481 3.165198 7.740107 8.261365 2.134351 2.662571 2.705252 1.104491 3.400041 4.171528 2.166819 3.847969 4.106407 5.221595 4.689028 6.474184 6.846329 6.105341 8.742113 2.701301 2.105957 0.000000 4.689023 2.765608 4.342472 8.653348 9.058352 2.154644 2.813364 3.708080 1.115243 2.729459 4.064937 2.178072 3.288456 5.014120 6.169567 5.446744 7.376605 7.660877 6.831951 9.640096 2.489518 3.418631 1.795028 0.000000 6.019256 2.771640 4.670719 8.512229 9.256682 2.162831 2.893783 4.354905 2.741879 1.115619 3.153354 3.307655 2.176513 5.496330 6.269727 6.187547 7.453542 7.960996 7.429247 9.640605 3.032465 4.717688 3.756054 2.557505 0.000000 6.415992 3.426116 3.847881 7.465972 8.611434 2.132580 2.790820 3.984653 3.401627 1.102546 2.535116 3.861122 2.160066 5.017180 5.404557 6.016974 6.609092 7.385134 7.163821 8.734552 3.497192 4.677517 4.241354 3.747269 1.798155 0.000000 4.059228 6.236448 3.617740 4.826669 5.315255 3.480569 2.167947 2.830350 4.627928 3.956246 1.102479 5.939795 5.436570 2.642532 3.069716 3.147975 3.800933 4.168190 3.920437 5.755356 2.474033 3.730705 4.790198 4.767396 4.100704 3.616875 0.000000 5.123991 5.076670 4.086831 6.394886 7.082370 2.840734 2.200867 3.559212 4.072162 2.649936 1.103403 5.165500 4.151650 4.030983 4.523779 4.671319 5.450830 5.931371 5.620417 7.439467 2.534861 4.366049 4.634597 4.088531 2.605772 2.230504 1.776326 0.000000 5.275446 5.391968 2.845387 5.085863 6.267403 2.828431 2.198372 2.822433 4.276055 3.069335 1.105204 5.249563 4.332282 3.183042 3.227236 4.248949 4.285337 5.125046 5.149529 6.329508 3.101128 3.875977 4.607872 4.725186 3.624668 2.430580 1.782416 1.798541 0.000000 6.578555 2.061891 5.106737 10.051337 10.760526 3.452773 4.665754 5.073934 2.187712 3.855857 5.946202 1.102268 3.328563 6.559471 7.542065 7.217461 8.866082 9.346516 8.637232 11.158050 4.725399 4.618458 2.545259 2.485402 4.090210 4.891439 6.798695 6.066493 6.264462 0.000000 6.603012 2.123107 3.840500 8.918206 9.964867 2.772871 4.114649 4.274697 2.179965 3.299084 5.252843 1.111914 2.681724 5.783539 6.496615 6.734911 7.874833 8.584454 8.119834 10.144515 4.591575 4.067719 2.482844 3.099524 4.003969 4.090190 6.174691 5.552557 5.271154 1.807911 0.000000 7.553537 2.122401 4.163298 8.756242 10.112058 2.747292 4.139548 4.799296 3.269170 2.178735 4.577945 2.674856 1.112258 6.164035 6.558187 7.301690 7.915147 8.816898 8.586213 10.116378 4.873711 5.148157 4.065814 3.977287 3.096653 2.471849 5.664997 4.581678 4.314393 3.665213 2.474071 0.000000 8.123747 2.061291 5.527088 9.832561 11.009434 3.439358 4.725910 5.821182 3.842160 2.187308 4.958977 3.328584 1.102442 7.133534 7.650776 8.104260 8.947061 9.722304 9.380106 11.137178 5.197855 6.172167 4.882221 4.078529 2.481918 2.532245 6.042569 4.550365 4.923416 4.110944 3.667107 1.808821 0.000000 5.129254 7.127147 2.285614 2.871898 4.517314 4.448135 3.662330 2.694163 5.507495 5.379224 3.488136 6.454755 6.339123 2.168755 1.091552 3.423780 2.191884 3.458146 3.972406 4.240140 4.502370 3.586843 5.240784 6.231874 6.124387 5.012559 3.401865 4.542665 2.949191 7.351286 6.096439 5.958136 7.179103 0.000000 5.144352 4.103451 1.016509 5.961460 7.203528 1.886336 2.280075 1.937602 2.782067 2.967641 3.047160 3.398212 3.536839 3.217381 3.607538 4.478402 4.998958 5.885248 5.713227 7.246838 3.269227 2.476205 2.775654 3.754308 3.908670 3.091331 3.800401 3.803759 2.769269 4.356535 3.009111 3.157140 4.542351 3.120305 0.000000 2.982396 9.645510 5.898958 4.498698 2.844686 6.882488 5.455735 4.787069 7.297670 7.989721 5.574005 8.755586 9.327756 3.488514 3.972717 2.202758 3.447209 2.178967 1.091248 4.220114 5.177439 4.876806 6.735670 7.365796 8.096730 8.002913 4.688440 6.337719 6.080447 9.252338 8.900289 9.470042 10.172596 5.063533 6.662856 0.000000 7.283695 11.778019 7.118823 2.118479 2.120414 8.905150 7.654075 6.899064 9.928300 9.700512 6.996447 11.136423 10.932066 5.486811 4.449384 5.447250 3.124402 3.119893 4.449097 1.100331 8.035669 7.583285 9.577929 10.358379 10.142246 9.178248 6.166521 7.799534 6.748192 11.961617 10.931272 10.704992 11.638832 4.942004 7.979166 4.915006 0.000000 6.946099 11.652276 6.718976 2.123331 2.123687 8.830009 7.660685 6.578599 9.673466 9.841234 7.348399 10.818824 10.960903 5.185751 4.196041 5.143179 2.926295 2.922195 4.194456 1.106435 8.055988 7.070413 9.145493 10.199514 10.378227 9.464192 6.624977 8.303961 7.104665 11.560374 10.511088 10.650578 11.791003 4.701105 7.684142 4.682708 1.842641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4529777 0.1437990 0.1172997</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= 227 227 228 228 229 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12090 NPrTT= 60837 LenC2= 10513 LenP2D= 33814.</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= 237 RedAO= T EigKep= 4.18D-04 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38.</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">-911.799363177441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.851451279094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052088101653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.051457995343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200006716249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.059295836994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007837841651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.083650611628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024354774635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085069340665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001418729037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085135856429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066515765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085147461354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011604925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085149091300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001629945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085149306131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085149323126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085149326108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085149326276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.085149326295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-912.085149326</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.996563080475e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.258263067549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.879877091578e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=404649200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      189977 IEndB=      189977 NGot=   939524096 MDV=   541615414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   541615414 LenY=   541558804</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=  28203 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">-3.78627451e-01 2.64195932e-01 4.67811012e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011814654 -0.017499238 -0.005721494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016423049 0.005051038 0.008270168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002112245 0.022252643 -0.006745385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003333799 0.016415601 0.003270141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013495310 -0.011251210 0.000755446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004699120 -0.000984912 0.014226227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002388253 -0.015221450 -0.010936484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004014904 -0.007039784 -0.002368627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002020266 -0.005437026 -0.009631331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001766536 -0.002692882 -0.009225890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003568108 0.005534727 0.004058009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002359172 -0.006787880 0.009252491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308351 0.010515930 0.001612998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008437256 0.006635564 -0.003847866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004997273 0.004213990 0.000437972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009179178 0.000758612 0.002874832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547425 -0.021158880 -0.002142417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010850861 0.018640318 0.000911164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214140 -0.008262500 -0.001451786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005903651 0.002963671 0.001404655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005787569 0.009774612 -0.005492821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437997 -0.004654019 0.011236408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237575 0.002888808 -0.001261534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622455 0.002815450 0.002418204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923475 -0.000172828 0.001707103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010090209 -0.001897374 0.004503086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003691163 -0.002052123 0.001560227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004963377 -0.002274924 0.005053563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001370014 0.003076704 -0.001378657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004489752 -0.005906662 -0.000620613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004288227 -0.004359101 -0.002252426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004519071 0.001164510 -0.004801667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004846773 0.003565967 -0.004155176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322924 -0.002574411 -0.001259116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004751738 0.000337779 -0.003258419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511262 -0.001531031 -0.000213656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007303968 0.002736026 0.000681855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006830490 0.002416285 0.002530818</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022252643</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006884708</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">-912.109303498806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342232339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038733533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342232622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342558563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342613133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342623619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342624126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342624209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109342624220</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">-912.109342624</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.989740112974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.233579812333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.867867468243e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=404649200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      189977 IEndB=      189977 NGot=   939524096 MDV=   541615414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   541615414 LenY=   541558804</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=  28203 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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string" dictRef="x:label" size="237">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="237">-18.818253 -18.816089 -18.767284 -18.742055 -14.020098 -10.023221 -9.979765 -9.976231 -9.968154 -9.957652 -9.949319 -9.948895 -9.945188 -9.935375 -9.934593 -9.932283 -9.929781 -9.917541 -9.893538 -1.035204 -0.951510 -0.942423 -0.923159 -0.850699 -0.810013 -0.756668 -0.722797 -0.711055 -0.697602 -0.687338 -0.639914 -0.632088 -0.606484 -0.591671 -0.571043 -0.562968 -0.535001 -0.510416 -0.479887 -0.469963 -0.465188 -0.462489 -0.447312 -0.440709 -0.432366 -0.431652 -0.422564 -0.417763 -0.404757 -0.391273 -0.388889 -0.377809 -0.371770 -0.365909 -0.360285 -0.347443 -0.340456 -0.339261 -0.331315 -0.329869 -0.325687 -0.318712 -0.314535 -0.312663 -0.301371 -0.273247 -0.266468 -0.262148 -0.256130 -0.227282 -0.215875 -0.210234 -0.197756 -0.187304 -0.055881 -0.048639 -0.041140 0.021986 0.031752 0.036431 0.039418 0.043768 0.051985 0.068622 0.076668 0.078992 0.087235 0.090158 0.097589 0.099540 0.104320 0.110934 0.118475 0.123657 0.130472 0.136077 0.143881 0.148030 0.151108 0.155426 0.162731 0.165574 0.169288 0.173442 0.180005 0.185609 0.188443 0.193692 0.195879 0.203429 0.211332 0.211904 0.220708 0.226788 0.233700 0.238854 0.244123 0.257994 0.263944 0.272076 0.276481 0.279804 0.291408 0.301229 0.308526 0.312541 0.321129 0.325374 0.332663 0.336731 0.345052 0.352941 0.354818 0.367877 0.373814 0.378671 0.384048 0.388074 0.396294 0.402105 0.405121 0.409660 0.419317 0.426164 0.433129 0.434609 0.447436 0.453931 0.458178 0.476088 0.476402 0.491348 0.503462 0.513044 0.526314 0.545325 0.558596 0.568594 0.586362 0.609335 0.615090 0.636369 0.668817 0.678435 0.689672 0.720932 0.739832 0.748217 0.771622 0.798113 0.800988 0.804352 0.815921 0.824120 0.838637 0.847342 0.857126 0.883247 0.900505 0.908842 0.926181 0.943098 0.953994 0.968733 0.975993 0.991721 1.000012 1.015773 1.037010 1.043074 1.054504 1.061109 1.072659 1.097511 1.102807 1.109760 1.118725 1.129986 1.135162 1.142365 1.155167 1.164923 1.183404 1.191748 1.207024 1.229822 1.260995 1.299267 1.348601 1.386960 1.418393 1.497393 1.569226 1.704326 1.731937 1.753891 1.788004 7.977027 22.288184 22.446530 22.457469 22.505028 22.545341 22.562398 22.573564 22.601676 22.634420 22.644206 22.658933 22.675145 22.702718 22.779992 31.520412 41.515635 41.521204 41.540244 41.566759</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.989740112974D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11850.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T23:00:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.002947 -0.231923 -0.465005 -0.247957 -0.246226 -0.113081 -0.070532 -0.267273 -0.349387 -0.308337 -0.746781 -0.326445 -0.337590 0.618634 -0.437138 -0.515077 0.180428 0.170247 -0.311162 -0.217888 0.237554 0.267538 0.218053 0.195502 0.218680 0.152397 0.245751 0.225593 0.233733 0.213802 0.200258 0.196606 0.215035 0.309833 0.334529 0.273451 0.240099 0.241132</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="237">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="237">1.21357 0.78723 1.27410 1.05693 1.33121 0.46380 0.28735 0.53557 0.02735 0.01832 0.02411 1.13243 0.85934 0.95049 0.90099 1.13685 1.03576 1.22865 0.37862 0.22709 0.38865 1.13234 0.85945 0.94136 0.92930 1.10549 1.14337 1.19137 0.32164 0.39543 0.44975 1.13242 0.85924 0.95457 0.91136 0.94703 1.13953 1.31735 0.16329 0.37175 0.46552 1.13242 0.85924 0.95477 0.91061 1.05094 1.09262 1.25964 0.28862 0.29023 0.42149 1.15942 0.83090 0.82221 0.78902 0.90585 0.98477 1.10755 0.12063 0.14883 0.34520 1.17442 0.81405 0.73193 0.56750 0.77371 0.92067 0.87156 0.01280 0.12036 0.04929 1.17442 0.81393 0.73439 0.64239 0.87833 0.85193 0.82173 0.08740 0.16045 0.08652 1.17431 0.81416 0.73318 0.61576 0.88572 0.82553 0.92852 0.06861 0.10317 0.16974 1.17432 0.81421 0.73399 0.61646 0.86282 0.89979 0.87554 0.06072 0.16215 0.14357 1.17420 0.81427 0.72025 0.73463 0.92537 0.89473 0.90424 0.22118 0.18173 0.20340 1.17440 0.81414 0.74324 0.62059 0.84457 0.88467 0.86034 0.10980 0.15350 0.12603 1.17440 0.81413 0.74294 0.62142 0.87506 0.78196 0.93109 0.12341 0.09436 0.16564 1.17435 0.81389 0.75044 0.41656 0.90329 0.87964 0.81179 -0.12765 -0.33500 0.10974 1.17430 0.81401 0.74574 0.57384 0.89930 0.91957 0.81988 0.07694 0.23040 0.22103 1.17448 0.81387 0.73194 0.79112 0.87997 0.78979 0.85767 0.15449 0.01421 0.25699 1.17437 0.81390 0.76952 0.32117 0.91230 0.79445 0.86018 -0.05894 0.04496 0.17190 1.17437 0.81393 0.77088 0.32819 0.75378 0.94888 0.86389 0.00281 -0.01219 0.18459 1.17430 0.81409 0.74715 0.52842 0.89404 0.91407 0.83569 0.04116 0.13312 0.21775 1.17462 0.81398 0.77754 0.62053 0.79213 0.75463 0.94459 0.05822 0.09096 0.17739 0.51495 0.24816 0.51561 0.24923 0.51527 0.25790 0.50996 0.27854 0.51079 0.28257 0.51536 0.24974 0.50920 0.23890 0.51298 0.25542 0.50826 0.26291 0.51514 0.26304 0.51173 0.29397 0.51158 0.29835 0.51521 0.26452 0.50219 0.18003 0.45848 0.18208 0.50777 0.21958 0.51452 0.24269 0.51396 0.25082</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.019544 -0.238867 -0.469503 -0.262051 -0.260579 -0.214384 -0.036290 -0.251482 -0.318702 -0.343563 -0.773974 -0.331284 -0.324417 0.602946 -0.475010 -0.464531 0.196189 0.170855 -0.299780 -0.204600 0.236883 0.235159 0.226824 0.211498 0.206634 0.234902 0.251903 0.231604 0.228830 0.221812 0.194304 0.190077 0.220262 0.317784 0.359442 0.272647 0.242790 0.235218</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.80486839e-01 3.89524541e-01 5.34032382e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4588 0.9901 1.3574</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7416</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.4168 -126.3441 -130.2106</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4667 3.5351 4.1242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5737 0.6464 -3.2201 -3.4667 3.5351 4.1242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-223.5469 60.2385 -10.5773 19.1645 65.7802 -30.3890 5.6123 18.5599 0.0866 11.3466</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8794.4021 -1700.3440 -648.4394 -300.4769 118.4523 -21.0693 100.4559 -23.0055 112.8013 -1517.2605 -1441.7404 -388.0320 83.7060 -33.9364 -13.6952</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">-912.1093426</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.181E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.0E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.9134699,0.4805791,-2.394049,-2.5773934,2.6282601,3.0662516</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18Br1N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1804868 0.3895245 0.5340324</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="-0.68800261"
                        y3="-3.05716506"
                        z3="0.72814252">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002806 0.000004789 -0.000004665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018883 -0.000009830 -0.000020922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023001 0.000011222 -0.000059228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015340 0.000018192 -0.000014140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000031891 -0.000002361 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000049473 -0.000026379 -0.000006496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000046546 0.000009103 -0.000024892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025255 -0.000031354 0.000102945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000052036 0.000044816 0.000028357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013912 0.000005521 0.000013205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000027675 -0.000014978 -0.000006495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021339 0.000007182 -0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000692 -0.000002100 0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032279 0.000049008 -0.000035375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013685 0.000002805 0.000021199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000623 -0.000028808 0.000009569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030375 -0.000021799 0.000003078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000037607 -0.000012903 -0.000000635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005111 0.000020466 -0.000002442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003103 -0.000000353 -0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007523 0.000000081 -0.000000653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002010 0.000008113 -0.000020684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012668 -0.000009412 -0.000007652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004106 -0.000002558 -0.000003377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000247 -0.000005752 0.000001893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005755 0.000002155 -0.000002961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011897 -0.000016360 -0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008734 0.000001417 -0.000010077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002239 -0.000004246 0.000006652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009403 0.000004212 0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006866 0.000001544 0.000004881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004623 -0.000004361 0.000004505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007687 -0.000001602 -0.000001346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000421 -0.000001645 -0.000006761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007487 0.000000414 0.000031791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002920 -0.000003898 -0.000004786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002058 0.000001706 0.000003233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004034 0.000007950 0.000006076</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.70140497"
                        y3="0.1934924"
                        z3="-0.17377138"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.85601615"
                        y3="0.75742901"
                        z3="-1.53521668"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.02369851"
                        y3="1.89457553"
                        z3="-0.6880356"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.13134801"
                        y3="0.00840429"
                        z3="0.29963962"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.80086794"
                        y3="0.24375992"
                        z3="0.15261198"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42782049"
                        y3="-0.0659372"
                        z3="0.70012579"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.52875457"
                        y3="-0.30220856"
                        z3="-0.58724072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.52724336"
                        y3="-0.99738525"
                        z3="-0.25991447"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69367882"
                        y3="1.08605747"
                        z3="0.99873837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8669543"
                        y3="1.0604335"
                        z3="1.58373847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.82123712"
                        y3="-0.64005511"
                        z3="-1.00676817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.98262493"
                        y3="1.41300217"
                        z3="0.22472506"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.96992577"
                        y3="-0.30184931"
                        z3="-0.31982483"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.72345705"
                        y3="0.85526325"
                        z3="-0.68190982"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.65546743"
                        y3="-1.40070452"
                        z3="0.25253158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.09408453"
                        y3="0.85102502"
                        z3="-0.44100923"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74902477"
                        y3="-0.25529181"
                        z3="0.14055137"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05392934"
                        y3="-1.40937922"
                        z3="0.50307552"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.35575137"
                        y3="1.29237209"
                        z3="-0.42378802"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.45214752"
                        y3="-1.00612562"
                        z3="1.29278049"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.79830794"
                        y3="-1.29093594"
                        z3="-1.01807482"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.87955943"
                        y3="-1.59815183"
                        z3="-0.92285149"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.7735986"
                        y3="-1.61768256"
                        z3="0.63356629"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.95990698"
                        y3="0.56719018"
                        z3="1.94979272"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.18494943"
                        y3="2.03129911"
                        z3="1.25037414"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.13546811"
                        y3="0.77608791"
                        z3="1.94395731"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.49655232"
                        y3="1.23703893"
                        z3="2.47250983"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.76543418"
                        y3="2.0056989"
                        z3="1.02013957"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.40435687"
                        y3="-1.54574093"
                        z3="-1.24064709"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.57579012"
                        y3="-0.10355579"
                        z3="-1.94925305"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.73173672"
                        y3="2.01296235"
                        z3="-0.67761696"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.68611675"
                        y3="1.97760098"
                        z3="0.85852779"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.19805896"
                        y3="1.68574862"
                        z3="-1.1570267"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.82875667"
                        y3="0.94229206"
                        z3="-1.30523387"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.55653086"
                        y3="-2.27063125"
                        z3="0.94631116"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.93529465"
                        y3="1.96896546"
                        z3="0.22202897"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.85377221"
                        y3="1.07630079"
                        z3="-1.38788665"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.0580999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18BrNO4/c1-9(16-2-4-18-5-3-16)14(17)10-6-12-13(7-11(10)15)20-8-19-12/h6-7,9,14,17H,2-5,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,13,15,19,20,7,14,16,17,18,8,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrOOOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s6;s6;s7;s2s9;s2s10;s8;s14;s1s14;s4s15;s5s17;s16s18;s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s3;s19;s20;s20;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236673</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18BrNO4)]</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="-0.6880"
                        y3="-3.05716"
                        z3="0.72814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.70141"
                        y3="0.19349"
                        z3="-0.17377"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.85602"
                        y3="0.75743"
                        z3="-1.53522"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.0237"
                        y3="1.89458"
                        z3="-0.68804"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.13135"
                        y3="0.0084"
                        z3="0.29964"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.80087"
                        y3="0.24376"
                        z3="0.15261"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42782"
                        y3="-0.06594"
                        z3="0.70013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.52876"
                        y3="-0.30221"
                        z3="-0.58724"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.52724"
                        y3="-0.99739"
                        z3="-0.25991"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69368"
                        y3="1.08606"
                        z3="0.99874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86695"
                        y3="1.06043"
                        z3="1.58374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.82124"
                        y3="-0.64006"
                        z3="-1.00677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.98263"
                        y3="1.4130"
                        z3="0.22473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.96993"
                        y3="-0.30185"
                        z3="-0.31983"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.72346"
                        y3="0.85526"
                        z3="-0.68191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.65547"
                        y3="-1.40071"
                        z3="0.25253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.09409"
                        y3="0.85103"
                        z3="-0.44101"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74903"
                        y3="-0.25529"
                        z3="0.14055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05393"
                        y3="-1.40938"
                        z3="0.50308"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.35575"
                        y3="1.29237"
                        z3="-0.42379"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.45215"
                        y3="-1.00613"
                        z3="1.29278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.79831"
                        y3="-1.29094"
                        z3="-1.01808"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.87956"
                        y3="-1.59815"
                        z3="-0.92285"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.7736"
                        y3="-1.61768"
                        z3="0.63357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.95991"
                        y3="0.56719"
                        z3="1.94979"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.18495"
                        y3="2.0313"
                        z3="1.25037"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.13547"
                        y3="0.77609"
                        z3="1.94396"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.49655"
                        y3="1.23704"
                        z3="2.47251"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.76543"
                        y3="2.0057"
                        z3="1.02014"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.40436"
                        y3="-1.54574"
                        z3="-1.24065"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.57579"
                        y3="-0.10356"
                        z3="-1.94925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.73174"
                        y3="2.01296"
                        z3="-0.67762"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.68612"
                        y3="1.9776"
                        z3="0.85853"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.19806"
                        y3="1.68575"
                        z3="-1.15703"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.82876"
                        y3="0.94229"
                        z3="-1.30523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.55653"
                        y3="-2.27063"
                        z3="0.94631"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.93529"
                        y3="1.96897"
                        z3="0.22203"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.85377"
                        y3="1.0763"
                        z3="-1.38789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C14H18BrNO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.0580999999998</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/C14H18BrNO4/c1-9(16-2-4-18-5-3-16)14(17)10-6-12-13(7-11(10)15)20-8-19-12/h6-7,9,14,17H,2-5,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,13,15,19,20,7,14,16,17,18,8,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrOOOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s6;s6;s7;s2s9;s2s10;s8;s14;s1s14;s4s15;s5s17;s16s18;s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s3;s19;s20;s20;/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-21671.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=000236673-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">000236673</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000273 0.000072 0.082564 0.025268</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.338785e-05</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">1554.6289748499</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">547</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-0.688003"
                                 y3="-3.057165"
                                 z3="0.728143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.701405"
                                 y3="0.193492"
                                 z3="-0.173771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.856016"
                                 y3="0.757429"
                                 z3="-1.535217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.023699"
                                 y3="1.894576"
                                 z3="-0.688036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.131348"
                                 y3="0.008404"
                                 z3="0.29964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.800868"
                                 y3="0.24376"
                                 z3="0.152612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.42782"
                                 y3="-0.065937"
                                 z3="0.700126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.528755"
                                 y3="-0.302209"
                                 z3="-0.587241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.527243"
                                 y3="-0.997385"
                                 z3="-0.259914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.693679"
                                 y3="1.086057"
                                 z3="0.998738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.866954"
                                 y3="1.060433"
                                 z3="1.583738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.821237"
                                 y3="-0.640055"
                                 z3="-1.006768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.982625"
                                 y3="1.413002"
                                 z3="0.224725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.969926"
                                 y3="-0.301849"
                                 z3="-0.319825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.723457"
                                 y3="0.855263"
                                 z3="-0.68191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.655467"
                                 y3="-1.400705"
                                 z3="0.252532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.094085"
                                 y3="0.851025"
                                 z3="-0.441009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.749025"
                                 y3="-0.255292"
                                 z3="0.140551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.053929"
                                 y3="-1.409379"
                                 z3="0.503076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.355751"
                                 y3="1.292372"
                                 z3="-0.423788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.452148"
                                 y3="-1.006126"
                                 z3="1.29278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.798308"
                                 y3="-1.290936"
                                 z3="-1.018075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.879559"
                                 y3="-1.598152"
                                 z3="-0.922851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.773599"
                                 y3="-1.617683"
                                 z3="0.633566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.959907"
                                 y3="0.56719"
                                 z3="1.949793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.184949"
                                 y3="2.031299"
                                 z3="1.250374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.135468"
                                 y3="0.776088"
                                 z3="1.943957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.496552"
                                 y3="1.237039"
                                 z3="2.47251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.765434"
                                 y3="2.005699"
                                 z3="1.02014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.404357"
                                 y3="-1.545741"
                                 z3="-1.240647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.57579"
                                 y3="-0.103556"
                                 z3="-1.949253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.731737"
                                 y3="2.012962"
                                 z3="-0.677617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.686117"
                                 y3="1.977601"
                                 z3="0.858528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.198059"
                                 y3="1.685749"
                                 z3="-1.157027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.828757"
                                 y3="0.942292"
                                 z3="-1.305234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.556531"
                                 y3="-2.270631"
                                 z3="0.946311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.935295"
                                 y3="1.968965"
                                 z3="0.222029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.853772"
                                 y3="1.076301"
                                 z3="-1.387887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H18BrNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.0580999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18BrNO4/c1-9(16-2-4-18-5-3-16)14(17)10-6-12-13(7-11(10)15)20-8-19-12/h6-7,9,14,17H,2-5,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,13,15,19,20,7,14,16,17,18,8,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrOOOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s6;s6;s7;s2s9;s2s10;s8;s14;s1s14;s4s15;s5s17;s16s18;s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.225286 0.000000 4.696586 5.064519 0.000000 6.136136 9.886142 5.081578 0.000000 5.415223 10.844672 6.306843 2.400007 0.000000 4.837309 2.919275 2.625847 7.071534 7.937069 0.000000 3.664006 4.369729 2.449826 5.957320 6.571803 1.510280 0.000000 3.286414 5.212771 1.458969 5.055775 5.737578 2.451114 1.587909 0.000000 4.794502 2.480441 3.441108 8.097126 8.734753 1.496075 2.489347 3.095374 0.000000 6.036443 2.490464 3.818541 7.940833 8.918025 1.490807 2.559370 3.802546 2.439803 0.000000 4.483809 5.216545 3.133658 5.456669 6.223769 2.540689 1.537547 2.585406 3.835467 2.886738 0.000000 6.261315 1.470843 4.237357 9.206456 10.058884 2.491422 3.841663 4.326147 1.536195 2.876266 5.023817 0.000000 7.238221 1.470595 4.533881 9.065259 10.211315 2.476366 3.879421 4.841301 2.857092 1.538626 4.348559 2.399513 0.000000 2.961331 6.691289 2.435839 3.779602 4.218700 3.839241 2.616322 1.522352 4.551032 5.041240 2.975482 5.841562 6.218530 0.000000 4.285733 7.471594 2.718710 2.524148 3.646139 4.641108 3.562187 2.534001 5.583927 5.676549 3.447533 6.721200 6.790036 1.427523 0.000000 1.976373 7.539679 3.763128 4.165581 3.750941 4.751123 3.389484 2.585099 5.223576 5.945937 3.767216 6.641696 7.209853 1.415996 2.442784 0.000000 4.736042 8.824081 4.099921 1.419226 2.325728 5.955806 4.752960 3.804774 6.876874 6.942755 4.453457 8.074387 8.123562 2.419887 1.391644 2.760599 0.000000 4.191135 9.466300 5.004019 2.320331 1.416214 6.568889 5.210442 4.339503 7.324968 7.611146 5.012104 8.655274 8.889994 2.817358 2.452081 2.389037 1.411062 0.000000 2.891965 8.926544 4.912979 3.643531 2.523324 6.093795 4.682920 3.905156 6.638051 7.211317 4.758269 8.055416 8.522295 2.499371 2.881484 1.420755 2.449966 1.395170 0.000000 6.483308 11.114439 6.333047 1.485543 1.490731 8.243922 7.008924 6.098919 9.174826 9.162878 6.542630 10.375222 10.359399 4.667741 3.667595 4.626248 2.304391 2.301154 3.668367 0.000000 3.017585 4.652531 3.385715 6.505583 6.734836 2.163618 1.111659 2.209668 2.591709 3.080284 2.167435 4.095447 4.411030 2.993818 4.177157 3.300770 5.208000 5.379924 4.592491 7.387637 0.000000 2.894471 5.191988 2.113425 5.788624 6.211721 2.781375 2.202072 1.111691 2.847467 4.254504 3.507575 4.075258 5.134622 2.143011 3.328434 2.765412 4.480148 4.805540 4.143387 6.700679 2.418403 0.000000 4.193089 3.425482 3.165198 7.740107 8.261364 2.134351 2.662571 2.705251 1.104491 3.400040 4.171527 2.166819 3.847969 4.106407 5.221595 4.689027 6.474184 6.846329 6.105341 8.742112 2.701299 2.105957 0.000000 4.689024 2.765607 4.342472 8.653349 9.058352 2.154644 2.813365 3.708080 1.115243 2.729459 4.064938 2.178072 3.288457 5.014120 6.169568 5.446744 7.376606 7.660878 6.831951 9.640096 2.489518 3.418631 1.795027 0.000000 6.019256 2.771640 4.670720 8.512230 9.256682 2.162831 2.893783 4.354905 2.741879 1.115619 3.153354 3.307655 2.176513 5.496330 6.269727 6.187546 7.453543 7.960997 7.429247 9.640605 3.032465 4.717688 3.756054 2.557505 0.000000 6.415992 3.426117 3.847881 7.465972 8.611434 2.132579 2.790820 3.984652 3.401626 1.102547 2.535116 3.861122 2.160066 5.017180 5.404557 6.016973 6.609092 7.385134 7.163820 8.734551 3.497191 4.677517 4.241354 3.747270 1.798155 0.000000 4.059227 6.236447 3.617740 4.826670 5.315255 3.480569 2.167946 2.830350 4.627927 3.956247 1.102479 5.939795 5.436570 2.642532 3.069716 3.147974 3.800933 4.168191 3.920436 5.755356 2.474034 3.730705 4.790197 4.767396 4.100703 3.616874 0.000000 5.123991 5.076670 4.086831 6.394887 7.082370 2.840734 2.200867 3.559212 4.072161 2.649937 1.103403 5.165500 4.151651 4.030983 4.523779 4.671319 5.450830 5.931371 5.620416 7.439466 2.534862 4.366049 4.634597 4.088532 2.605772 2.230504 1.776326 0.000000 5.275446 5.391969 2.845388 5.085864 6.267403 2.828432 2.198372 2.822433 4.276054 3.069335 1.105204 5.249563 4.332283 3.183042 3.227237 4.248950 4.285337 5.125046 5.149529 6.329508 3.101129 3.875978 4.607872 4.725187 3.624668 2.430579 1.782416 1.798541 0.000000 6.578555 2.061891 5.106738 10.051338 10.760527 3.452773 4.665755 5.073934 2.187713 3.855856 5.946202 1.102268 3.328563 6.559471 7.542065 7.217460 8.866083 9.346516 8.637231 11.158049 4.725399 4.618458 2.545260 2.485402 4.090210 4.891439 6.798695 6.066493 6.264463 0.000000 6.603012 2.123107 3.840500 8.918207 9.964867 2.772871 4.114649 4.274697 2.179965 3.299083 5.252843 1.111914 2.681724 5.783539 6.496615 6.734910 7.874834 8.584454 8.119834 10.144514 4.591574 4.067719 2.482845 3.099523 4.003970 4.090190 6.174691 5.552557 5.271154 1.807911 0.000000 7.553538 2.122401 4.163298 8.756243 10.112059 2.747292 4.139549 4.799296 3.269170 2.178734 4.577946 2.674855 1.112258 6.164035 6.558187 7.301690 7.915148 8.816899 8.586213 10.116377 4.873711 5.148157 4.065814 3.977287 3.096653 2.471849 5.664997 4.581679 4.314393 3.665213 2.474071 0.000000 8.123748 2.061291 5.527089 9.832562 11.009434 3.439358 4.725911 5.821182 3.842160 2.187309 4.958978 3.328584 1.102442 7.133535 7.650776 8.104260 8.947062 9.722305 9.380106 11.137177 5.197855 6.172167 4.882222 4.078529 2.481919 2.532246 6.042569 4.550365 4.923416 4.110944 3.667107 1.808821 0.000000 5.129255 7.127147 2.285614 2.871899 4.517314 4.448135 3.662330 2.694164 5.507495 5.379224 3.488136 6.454755 6.339123 2.168755 1.091552 3.423781 2.191885 3.458146 3.972406 4.240140 4.502371 3.586843 5.240784 6.231875 6.124387 5.012559 3.401865 4.542665 2.949191 7.351287 6.096439 5.958136 7.179103 0.000000 5.144352 4.103451 1.016509 5.961461 7.203529 1.886336 2.280076 1.937602 2.782067 2.967640 3.047160 3.398211 3.536838 3.217382 3.607538 4.478402 4.998959 5.885249 5.713227 7.246838 3.269227 2.476205 2.775654 3.754308 3.908670 3.091331 3.800401 3.803759 2.769270 4.356535 3.009111 3.157140 4.542351 3.120306 0.000000 2.982396 9.645510 5.898958 4.498698 2.844685 6.882488 5.455734 4.787069 7.297670 7.989721 5.574004 8.755586 9.327756 3.488514 3.972717 2.202758 3.447209 2.178966 1.091247 4.220113 5.177439 4.876806 6.735670 7.365796 8.096730 8.002913 4.688440 6.337719 6.080447 9.252338 8.900289 9.470042 10.172597 5.063533 6.662856 0.000000 7.283695 11.778020 7.118823 2.118479 2.120414 8.905150 7.654075 6.899065 9.928299 9.700513 6.996447 11.136423 10.932067 5.486811 4.449384 5.447250 3.124401 3.119893 4.449097 1.100331 8.035670 7.583286 9.577929 10.358380 10.142247 9.178248 6.166521 7.799534 6.748192 11.961617 10.931272 10.704993 11.638833 4.942005 7.979166 4.915005 0.000000 6.946099 11.652276 6.718976 2.123331 2.123687 8.830009 7.660685 6.578600 9.673466 9.841234 7.348399 10.818824 10.960903 5.185750 4.196041 5.143180 2.926295 2.922195 4.194457 1.106435 8.055988 7.070413 9.145492 10.199514 10.378227 9.464191 6.624976 8.303961 7.104665 11.560374 10.511087 10.650578 11.791003 4.701105 7.684142 4.682708 1.842641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18BrNO4</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="0.773335"
                                 y3="2.718146"
                                 z3="0.076328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.716416"
                                 y3="-0.446939"
                                 z3="-0.188471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.890037"
                                 y3="-1.430118"
                                 z3="-1.366937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.949429"
                                 y3="-2.520887"
                                 z3="-0.265922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.116078"
                                 y3="-0.507532"
                                 z3="0.321758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.819414"
                                 y3="-0.519758"
                                 z3="0.164017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.437777"
                                 y3="-0.147215"
                                 z3="0.646962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.529965"
                                 y3="-0.208964"
                                 z3="-0.654391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.504889"
                                 y3="0.632145"
                                 z3="-0.500425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.739964"
                                 y3="-1.141707"
                                 z3="1.158135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.914611"
                                 y3="-1.084805"
                                 z3="1.74754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.808801"
                                 y3="0.169547"
                                 z3="-1.168043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.037817"
                                 y3="-1.580328"
                                 z3="0.457735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.967592"
                                 y3="-0.201225"
                                 z3="-0.380861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.68388"
                                 y3="-1.431065"
                                 z3="-0.49153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.687489"
                                 y3="0.96984"
                                 z3="-0.041155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.053632"
                                 y3="-1.420273"
                                 z3="-0.245898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.743172"
                                 y3="-0.239061"
                                 z3="0.101041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.085191"
                                 y3="0.986083"
                                 z3="0.213221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.299872"
                                 y3="-1.919199"
                                 z3="-0.120616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.432521"
                                 y3="0.89504"
                                 z3="1.033566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.76697"
                                 y3="0.677982"
                                 z3="-1.281299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.837352"
                                 y3="1.063186"
                                 z3="-1.267562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.73223"
                                 y3="1.430311"
                                 z3="0.244567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.990508"
                                 y3="-0.430293"
                                 z3="1.980159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.262282"
                                 y3="-2.030452"
                                 z3="1.602615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.096008"
                                 y3="-0.763975"
                                 z3="2.049495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.550678"
                                 y3="-1.055089"
                                 z3="2.648669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.842915"
                                 y3="-2.128467"
                                 z3="1.391019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.362131"
                                 y3="1.02558"
                                 z3="-1.587601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.579606"
                                 y3="-0.556702"
                                 z3="-1.978219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.805279"
                                 y3="-2.360565"
                                 z3="-0.300073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.759931"
                                 y3="-1.980237"
                                 z3="1.188491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.132574"
                                 y3="-2.324645"
                                 z3="-0.789964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.868516"
                                 y3="-1.533208"
                                 z3="-1.111512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.614744"
                                 y3="1.903913"
                                 z3="0.473953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.856501"
                                 y3="-2.466331"
                                 z3="0.654974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.805797"
                                 y3="-1.921684"
                                 z3="-1.104604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H18BrNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.0580999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18BrNO4/c1-9(16-2-4-18-5-3-16)14(17)10-6-12-13(7-11(10)15)20-8-19-12/h6-7,9,14,17H,2-5,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,12,13,15,19,20,7,14,16,17,18,8,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrOOOONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s6;s6;s7;s2s9;s2s10;s8;s14;s1s14;s4s15;s5s17;s16s18;s4s5;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s3;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4529777 0.1437990 0.1172997</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= 12090 NPrTT= 60837 LenC2= 10513 LenP2D= 33814.</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= 237 RedAO= T EigKep= 4.18D-04 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38.</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">-911.845468689224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.889654436857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044185747633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.079626645245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189972208387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.094340336289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014713691044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.107687348009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013347011721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109308928050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001621580041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109372372805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063444755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109383780083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011407277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109384682840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000902757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109384885715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109384900563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109384904190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109384904395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.109384904434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-912.109384904</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.989739536230e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.233579924168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.867867610791e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=404649592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      190369 IEndB=      190369 NGot=   939524096 MDV=   541615022</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   541615022 LenY=   541558412</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=  28203 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523475 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=404470591.</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= 28203 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.62D+02 9.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.30D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.88D-01 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.61D-04 2.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 8.59D-08 2.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.42D-12 3.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.51D-15 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 546 with 117 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 188.15 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">251.396 -22.987 191.483 4.102 2.417 121.576</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">389.319 -43.258 376.166 15.268 21.968 201.141</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">PT3398.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T23:14:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.81825 -18.81610 -18.76728 -18.74206 -14.02010 -10.02322 -9.97976 -9.97623 -9.96815 -9.95765 -9.94932 -9.94888 -9.94520 -9.93537 -9.93458 -9.93228 -9.92978 -9.91754 -9.89354 -1.03521 -0.95151 -0.94242 -0.92316 -0.85070 -0.81001 -0.75667 -0.72279 -0.71105 -0.69760 -0.68734 -0.63992 -0.63209 -0.60648 -0.59167 -0.57104 -0.56297 -0.53500 -0.51041 -0.47989 -0.46996 -0.46519 -0.46248 -0.44731 -0.44071 -0.43236 -0.43165 -0.42256 -0.41776 -0.40476 -0.39127 -0.38889 -0.37781 -0.37177 -0.36591 -0.36028 -0.34744 -0.34046 -0.33926 -0.33132 -0.32987 -0.32568 -0.31871 -0.31453 -0.31266 -0.30137 -0.27325 -0.26646 -0.26215 -0.25613 -0.22728 -0.21587 -0.21023 -0.19776 -0.18730</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.05588 -0.04863 -0.04114 0.02199 0.03175 0.03646 0.03948 0.04377 0.05199 0.06862 0.07667 0.07899 0.08724 0.09016 0.09759 0.09954 0.10432 0.11094 0.11848 0.12366 0.13047 0.13607 0.14389 0.14803 0.15111 0.15543 0.16274 0.16558 0.16930 0.17344 0.17999 0.18560 0.18844 0.19369 0.19588 0.20343 0.21133 0.21191 0.22071 0.22679 0.23374 0.23886 0.24412 0.25799 0.26394 0.27208 0.27649 0.27980 0.29141 0.30121 0.30853 0.31257 0.32113 0.32539 0.33266 0.33671 0.34506 0.35295 0.35482 0.36790 0.37381 0.37866 0.38405 0.38811 0.39628 0.40209 0.40513 0.40965 0.41931 0.42615 0.43311 0.43458 0.44744 0.45392 0.45817 0.47610 0.47637 0.49135 0.50348 0.51309 0.52630 0.54529 0.55859 0.56861 0.58632 0.60934 0.61509 0.63638 0.66883 0.67842 0.68970 0.72092 0.73985 0.74822 0.77161 0.79813 0.80098 0.80436 0.81593 0.82413 0.83864 0.84734 0.85713 0.88325 0.90053 0.90885 0.92618 0.94310 0.95400 0.96874 0.97598 0.99171 1.00002 1.01579 1.03700 1.04308 1.05449 1.06113 1.07269 1.09749 1.10280 1.10977 1.11873 1.12999 1.13516 1.14236 1.15515 1.16491 1.18340 1.19174 1.20703 1.22984 1.26100 1.29926 1.34861 1.38697 1.41842 1.49740 1.56923 1.70434 1.73194 1.75390 1.78801 7.97704 22.28819 22.44653 22.45747 22.50503 22.54535 22.56240 22.57356 22.60168 22.63442 22.64421 22.65893 22.67515 22.70272 22.78000 31.52041 41.51564 41.52120 41.54024 41.56676</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.019535 -0.238868 -0.469578 -0.262081 -0.260593 -0.214255 -0.036850 -0.251214 -0.318409 -0.343655 -0.774122 -0.331391 -0.324399 0.603089 -0.475127 -0.464456 0.196147 0.170941 -0.299895 -0.204552 0.237018 0.235123 0.226765 0.211420 0.206657 0.234969 0.251952 0.231689 0.228870 0.221835 0.194318 0.190054 0.220256 0.317797 0.359438 0.272638 0.242774 0.235229</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.019535 -0.238868 -0.110139 -0.262081 -0.260593 -0.214255 0.200168 -0.016091 0.119776 0.097971 -0.061611 0.084762 0.085911 0.603089 -0.157330 -0.464456 0.196147 0.170941 -0.027257 0.273451</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.67432985e-01 -2.76858028e-01 6.03844317e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51395775e+02 -2.29866240e+01 1.91483189e+02 4.10214311e+00 2.41696028e+00 1.21576161e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1087 -0.0007 -0.0005 0.0005 3.6352 7.5633 26.1210 30.1825 45.1329</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">25.8435 30.0554 45.1001 70.1770 82.5232 91.6637 108.5909 144.4086 160.4966 185.1274 199.5383 225.7263 244.2111 259.8648 267.1504 272.4672 322.0033 344.0880 351.5961 361.8838 399.2409 415.5903 432.8719 464.2059 467.9347 511.8407 549.0950 587.0317 628.5816 649.9046 668.6683 678.0632 712.6849 743.0290 762.1554 778.8563 802.3930 807.8926 824.4559 837.2578 840.1912 852.4331 902.8239 916.7809 936.8376 939.4912 972.2717 982.1629 1023.4192 1041.3336 1052.1105 1062.4137 1070.2191 1074.3576 1079.0561 1099.8783 1107.7004 1125.4967 1127.9601 1149.3126 1170.7899 1196.9031 1204.6944 1236.2127 1252.0998 1254.0476 1274.2662 1291.9001 1292.7040 1300.9023 1333.1884 1339.9843 1348.5171 1359.4432 1370.0196 1372.8008 1383.3446 1389.8060 1396.1395 1420.1721 1443.0737 1448.2105 1452.5791 1456.4865 1463.8036 1479.2198 1482.3636 1489.3652 1600.9268 1621.7857 2904.8490 2913.2472 2935.9670 2948.7573 2952.4743 2954.2023 2993.9583 3000.6446 3051.0119 3072.5323 3082.6588 3085.6722 3090.1658 3097.8097 3113.9001 3131.5358 3191.5686 3194.5026</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.9034 3.6187 4.5786 4.6797 2.9047 4.6435 5.9691 7.4388 5.5115 5.1569 7.8349 2.0469 2.9902 3.6949 2.7555 6.6169 2.5208 2.6327 2.2697 6.3813 4.2304 2.0893 3.2695 2.8315 3.6441 5.0561 4.9048 2.7382 4.4923 5.7099 4.4177 9.1954 4.2421 2.9743 1.7653 2.2294 3.6864 4.2087 3.5200 5.6871 1.6433 1.4690 2.4882 1.3880 2.6517 3.3737 4.6385 2.8940 2.2080 2.1406 1.9444 3.5877 1.5203 3.7129 1.9794 3.0529 2.3735 2.5388 1.1410 2.0351 2.5768 1.0946 1.3187 1.6629 1.9562 1.5316 1.2529 1.2039 1.2635 1.3415 1.2859 1.3162 1.3112 1.3312 1.6457 1.2933 2.3333 1.5692 1.3164 3.4540 1.0811 1.0779 1.0961 3.1482 1.1035 1.0524 1.2097 1.0460 8.9045 9.4518 1.0702 1.0692 1.0821 1.0672 1.0781 1.0734 1.0369 1.0612 1.0912 1.0910 1.0950 1.0968 1.0998 1.0978 1.1101 1.0629 1.0924 1.0936</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0023 0.0019 0.0055 0.0136 0.0117 0.0230 0.0415 0.0914 0.0836 0.1041 0.1838 0.0614 0.1051 0.1470 0.1159 0.2894 0.1540 0.1837 0.1653 0.4924 0.3973 0.2126 0.3610 0.3595 0.4701 0.7804 0.8713 0.5560 1.0458 1.4209 1.1638 2.4909 1.2695 0.9675 0.6042 0.7968 1.3984 1.6185 1.4097 2.3489 0.6835 0.6289 1.1949 0.6873 1.3712 1.7545 2.5835 1.6448 1.3625 1.3676 1.2681 2.3859 1.0259 2.5250 1.3579 2.1759 1.7159 1.8948 0.8553 1.5838 2.0810 0.9239 1.1276 1.4973 1.8069 1.4191 1.1986 1.1838 1.2440 1.3376 1.3466 1.3924 1.4049 1.4495 1.8200 1.4360 2.6307 1.7858 1.5118 4.1045 1.3265 1.3320 1.3627 3.9348 1.3931 1.3568 1.5662 1.3670 13.4463 14.6472 5.3205 5.3464 5.4954 5.4674 5.5369 5.5196 5.4764 5.6297 5.9850 6.0684 6.1308 6.1531 6.1877 6.2068 6.3418 6.1412 6.5562 6.5754</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.4448 0.2574 0.7449 1.7495 9.9776 4.6369 1.7288 3.5097 4.0870 1.3328 2.2644 0.8827 3.4086 0.2639 2.0849 0.3918 0.9789 19.3795 1.1097 0.1211 2.2146 5.8630 11.2393 0.4933 3.2404 11.8132 3.5710 14.7165 5.3154 15.8080 3.3703 1.0539 0.9073 17.3853 27.5730 44.2868 10.4809 33.6035 6.3282 33.2547 1.0443 20.9286 17.5425 29.7074 24.2471 48.0497 162.8335 42.0885 9.9778 1.4166 15.4430 58.7081 10.9270 37.3083 19.9338 50.3040 1.0913 33.4014 4.7359 43.6720 23.7696 0.8495 1.4883 24.1286 97.7142 67.2707 9.7389 4.9493 5.1668 18.4303 1.9282 5.1355 10.0780 3.5323 53.7329 3.7604 63.7067 59.2201 18.6184 60.4552 3.0288 1.3144 21.1929 223.1499 14.9811 7.8247 16.6099 11.5959 2.7131 1.9503 58.8777 58.8028 24.8509 31.1882 21.1568 119.5825 14.9784 134.1648 27.7197 22.1091 39.2674 38.7486 21.0572 22.5373 28.7728 311.8263 4.6001 2.9230</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
