<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.6286"
                        y3="-4.9214"
                        z3="-0.1363"/>
                  <atom elementType="O" id="a2" x3="0.1754" y3="1.8944" z3="0.7355"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.7059"
                        y3="-1.5192"
                        z3="-0.6160"/>
                  <atom elementType="N" id="a4" x3="1.9761" y3="0.0114" z3="0.8711"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.7311"
                        y3="1.1755"
                        z3="-0.9858"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.1247"
                        y3="-3.5567"
                        z3="-0.5582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3988"
                        y3="-0.3605"
                        z3="0.2851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9005"
                        y3="-0.8315"
                        z3="0.5086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4122"
                        y3="-1.2537"
                        z3="-0.0688"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2988"
                        y3="-0.4773"
                        z3="1.0986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.2576"
                        y3="0.6755"
                        z3="1.3948"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3317"
                        y3="1.7412"
                        z3="0.2970"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6867"
                        y3="1.0815"
                        z3="0.4261"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0620"
                        y3="1.5649"
                        z3="0.1883"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0756"
                        y3="0.6716"
                        z3="-0.1653"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7877"
                        y3="-0.7703"
                        z3="-0.3070"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.1261"
                        y3="-2.6179"
                        z3="-0.1997"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1812"
                        y3="-2.1918"
                        z3="0.3770"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1701"
                        y3="-3.0831"
                        z3="0.0236"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3482"
                        y3="2.9291"
                        z3="0.3194"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3751"
                        y3="1.1426"
                        z3="-0.3881"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.0779"
                        y3="0.6072"
                        z3="-0.9020"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.6740"
                        y3="2.1917"
                        z3="-2.0381"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.6445"
                        y3="3.3942"
                        z3="0.0966"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.6557"
                        y3="2.5029"
                        z3="-0.2566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.2503"
                        y3="0.2764"
                        z3="1.6311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9230"
                        y3="1.1760"
                        z3="2.3139"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3118"
                        y3="-1.1552"
                        z3="1.9609"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.6741"
                        y3="-1.0282"
                        z3="0.2285"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.7598"
                        y3="0.9754"
                        z3="1.0914"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.0289"
                        y3="2.5284"
                        z3="0.6143"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.3516"
                        y3="2.2240"
                        z3="0.2013"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.1740"
                        y3="-2.5974"
                        z3="0.5473"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.5792"
                        y3="3.6463"
                        z3="0.5934"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1830"
                        y3="0.4704"
                        z3="-0.6644"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.1087"
                        y3="-0.2839"
                        z3="-0.2679"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.8139"
                        y3="1.3314"
                        z3="-0.5341"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.4087"
                        y3="0.2677"
                        z3="-1.8910"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.3582"
                        y3="3.0260"
                        z3="-1.8449"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6582"
                        y3="2.5921"
                        z3="-2.1319"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.9275"
                        y3="1.7545"
                        z3="-3.0103"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.8657"
                        y3="4.4527"
                        z3="0.1984"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.6641"
                        y3="2.8677"
                        z3="-0.4295"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.8791"
                        y3="-4.5347"
                        z3="-0.6414"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.0774"
                        y3="-3.2698"
                        z3="-0.7284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 20 Br 1 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.1261999999997</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/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/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-32033.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=000103980.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103980</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">79 16 16 14 14 14 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 0 0 2 2 2 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="47">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 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 17 18 18 20 20 21 21 22 22 22 23 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">19 13 16 8 10 30 12 22 23 17 44 45 8 9 13 18 16 17 11 28 29 12 26 27 31 32 14 15 20 16 21 19 19 33 24 34 25 35 36 37 38 39 40 41 25 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.9014 1.2246 1.2245 1.4138 1.4283 1.0122 1.4578 1.4642 1.464 1.4167 1.0118 1.0094 1.4 1.3964 1.4772 1.3952 1.4773 1.4 1.5284 1.0969 1.0961 1.5318 1.0957 1.0987 1.0984 1.0967 1.477 1.3966 1.4 1.4772 1.4001 1.3951 1.3934 1.0859 1.3951 1.0867 1.3952 1.0867 1.0941 1.0961 1.0967 1.0961 1.0959 1.0957 1.3934 1.0861 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">8 8 10 12 12 22 17 17 44 8 8 9 4 4 7 7 7 16 4 4 4 11 11 28 10 10 10 12 12 26 5 5 5 11 11 31 2 2 7 13 13 15 14 14 16 3 3 9 6 6 9 8 8 19 1 1 17 14 14 24 15 15 25 5 5 5 36 36 37 5 5 5 39 39 40 20 20 25 21 21 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 30 30 22 23 23 44 45 45 9 13 13 7 18 18 16 17 17 11 28 29 28 29 29 12 26 27 26 27 27 11 31 32 31 32 32 7 14 14 15 20 20 16 21 21 9 15 15 9 19 19 19 33 33 17 18 18 24 34 34 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 25 42 42 24 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">122.7777 117.4531 119.2791 110.626 110.6382 110.2691 119.3563 121.3049 119.3383 119.9192 119.6073 120.4735 123.1223 116.8986 119.9791 120.4816 119.9115 119.6069 110.7159 110.3422 111.2603 107.8392 108.5504 108.0204 114.5955 109.5978 108.3401 111.3548 107.2969 105.1546 111.9582 111.0027 109.8088 108.8014 109.0002 106.0784 122.336 118.6137 119.0503 120.478 119.6142 119.9077 120.4775 119.9177 119.6048 122.5981 118.3625 119.0391 121.6903 118.3221 119.9876 120.1052 122.2308 117.663 122.2063 117.6963 120.0974 119.9886 121.4702 118.5411 119.9794 121.4943 118.5263 112.0352 112.358 110.2416 108.9458 105.1898 107.7377 112.1658 110.5661 110.5961 108.3954 108.4016 106.5164 120.1007 119.944 119.9552 120.1057 119.9453 119.9489</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">10 10 30 30 8 8 8 30 30 30 22 22 22 23 23 23 12 12 12 23 23 23 12 12 12 22 22 22 44 44 45 45 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 7 7 17 17 7 7 16 16 4 4 4 28 28 28 29 29 29 10 10 10 26 26 26 27 27 27 2 2 7 7 13 13 20 20 13 13 15 15 14 14 21 21 14 14 16 16 6 6 9 9 8 8 33 33 14 14 34 34 15 15 35 35 20 20 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 17 17 17 17 8 8 8 8 9 9 9 9 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">7 18 7 18 11 28 29 11 28 29 11 31 32 11 31 32 36 37 38 36 37 38 39 40 41 39 40 41 9 19 9 19 4 18 4 18 16 17 16 17 2 14 2 14 19 33 19 33 3 15 3 15 6 19 6 19 12 26 27 12 26 27 12 26 27 5 31 32 5 31 32 5 31 32 15 20 15 20 16 21 16 21 24 34 24 34 3 9 3 9 25 35 25 35 1 18 1 18 1 17 1 17 25 42 25 42 24 43 24 43 21 43 21 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">179.94 -0.0022 8.0399 -171.9022 176.7303 -63.9608 55.9255 -11.5112 107.7977 -132.316 -62.6877 59.1163 176.0916 174.812 -63.384 53.5913 68.4691 -54.5696 -174.7538 -168.8154 68.1459 -52.0383 61.5835 -59.5348 -177.2693 -61.1249 177.7568 60.0224 -179.9026 0.151 -0.1713 179.8823 -179.9133 0.0272 0.0883 -179.9713 179.9749 -0.0249 -0.0266 179.9736 -0.0433 -179.9601 179.9582 0.0415 179.9299 0.3091 -0.0141 -179.6349 -179.8373 -0.0044 0.1625 179.9954 -179.9359 0.0096 0.0643 -179.9902 -57.6868 176.2923 62.0639 -178.493 55.4862 -58.7422 64.713 -61.3078 -175.5362 -57.9915 178.9501 63.6949 67.1115 -55.9468 -171.202 -178.3222 58.6195 -56.6358 -179.9449 0.0441 -0.025 179.964 -0.0057 -179.9936 -179.9947 0.0174 179.9994 0.0055 -0.0115 179.9946 179.861 0.0209 -0.1511 -179.9912 -0.004 179.9917 -179.992 0.0037 -0.0589 179.9508 179.9938 0.0035 -179.992 -0.0012 -0.3541 179.6366 -0.0078 -179.9932 179.9863 0.0009 -0.0153 -179.9947 179.9888 0.0094 0.0212 -179.9994 -179.9934 -0.0139</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17955 NPrTT= 91095 LenC2= 15242 LenP2D= 47168.</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= 291 RedAO= T EigKep= 1.08D-04 NBF= 291</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291</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 12 out of a maximum of 252</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="129">0.00104 0.00343 0.00383 0.00844 0.00887 0.01129 0.01276 0.01364 0.01413 0.01471 0.01638 0.01725 0.01751 0.01809 0.01860 0.01878 0.01887 0.01949 0.02115 0.02119 0.02121 0.02140 0.02149 0.02158 0.02161 0.02167 0.02167 0.02315 0.02504 0.03545 0.03610 0.04239 0.04600 0.04817 0.05571 0.05680 0.06010 0.06913 0.07038 0.07122 0.07450 0.07573 0.08308 0.09122 0.09400 0.12177 0.12291 0.12830 0.14429 0.15641 0.15936 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16013 0.16022 0.16170 0.16258 0.17401 0.18233 0.18749 0.21049 0.21938 0.22000 0.22073 0.22568 0.22754 0.23687 0.24023 0.24501 0.24725 0.24999 0.25000 0.25002 0.25029 0.25068 0.25436 0.29310 0.29787 0.29989 0.32314 0.32624 0.33674 0.33885 0.33949 0.34046 0.34074 0.34084 0.34119 0.34138 0.34149 0.34163 0.34344 0.34567 0.35060 0.35197 0.35201 0.35258 0.35276 0.35828 0.35938 0.36508 0.36757 0.38367 0.39865 0.40698 0.41279 0.41909 0.42479 0.43260 0.43451 0.44886 0.45432 0.45502 0.45673 0.45922 0.45984 0.46060 0.46685 0.48056 0.50283 0.55012 0.78748 0.91222 0.94481</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.32780490D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210251 0.00000295 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000188 0.00000043 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="242">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 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 A81 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="242">3.71447 2.46480 2.45493 2.58993 2.77632 1.97822 2.80290 2.79100 2.79258 2.58689 1.92568 1.96434 2.73109 2.73418 2.76601 2.72300 2.78077 2.72605 2.91319 2.09949 2.09655 2.92619 2.09018 2.09486 2.11645 2.09053 2.80104 2.69281 2.68222 2.80366 2.68212 2.72711 2.61423 2.06311 2.65889 2.06759 2.65888 2.06759 2.08641 2.11712 2.08806 2.11619 2.08687 2.08876 2.68570 2.07048 2.07033 2.18669 1.96938 2.12711 1.97544 1.97045 1.95259 2.09979 2.01410 2.16929 2.09181 2.08350 2.10787 2.11559 2.09650 2.07109 2.10489 2.10789 2.07040 1.92401 1.92508 1.92603 1.92379 1.87268 1.89133 1.96006 1.89332 1.92359 1.92401 1.90202 1.85815 1.96338 1.95121 1.88057 1.90370 1.89899 1.86248 2.13230 2.08022 2.07067 2.10728 2.08758 2.08832 2.11040 2.08913 2.08366 2.13779 2.08014 2.06525 2.12199 2.11832 2.04287 2.10480 2.08766 2.09072 2.07072 2.06456 2.14790 2.09922 2.05865 2.12531 2.09917 2.05947 2.12455 1.92879 1.97151 1.91355 1.88289 1.87837 1.88586 1.98214 1.91408 1.91187 1.88661 1.88172 1.88476 2.09558 2.09484 2.09276 2.09495 2.09508 2.09315 -3.12735 0.01609 0.01238 -3.12737 2.98314 -1.17157 0.91766 -0.15643 1.97205 -2.22190 -1.31312 0.83587 2.87700 2.72940 -1.40479 0.63633 0.99072 -1.12053 3.05843 -3.04259 1.12934 -0.97489 1.13753 -0.97519 -3.04081 -1.11497 3.05550 0.98988 3.13962 -0.00229 -0.00188 3.13939 -3.13660 0.00318 0.00696 -3.13645 -3.14060 -0.00223 -0.00101 3.13737 0.00313 -3.13980 -3.13647 0.00378 3.13805 -0.00260 -0.00175 3.14079 -3.13921 -0.00289 0.00553 -3.14134 3.14111 -0.00018 -0.00364 3.13826 -1.21709 2.93517 0.90712 2.93686 0.80593 -1.22211 0.88083 -1.25009 3.00505 -1.04794 3.05989 1.03442 1.06544 -1.10991 -3.13537 3.09877 0.92341 -1.10205 3.13767 -0.00425 -0.00262 3.13864 -0.00131 3.14116 3.14061 -0.00010 -3.14095 -0.00040 0.00031 3.14086 3.14055 0.00406 -0.00191 -3.13841 -0.00017 3.14135 -3.14090 0.00063 0.00126 -3.13960 -3.14064 0.00169 -3.14158 -0.00072 -0.00093 3.13992 -0.00024 3.14094 -3.14076 0.00043 0.00024 -3.14115 -3.14128 0.00051 -0.00004 3.14136 -3.14122 0.00017</array>
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                     </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">0.000408 0.000101 0.009346 0.002102</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">-5.384544e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 17 18 18 20 20 21 21 22 22 22 23 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">19 13 16 8 10 30 12 22 23 17 44 45 8 9 13 18 16 17 11 28 29 12 26 27 31 32 14 15 20 16 21 19 19 33 24 34 25 35 36 37 38 39 40 41 25 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.9656 1.3043 1.2991 1.3705 1.4692 1.0468 1.4832 1.4769 1.4778 1.3689 1.019 1.0395 1.4452 1.4469 1.4637 1.441 1.4715 1.4426 1.5416 1.111 1.1094 1.5485 1.1061 1.1086 1.12 1.1063 1.4822 1.425 1.4194 1.4836 1.4193 1.4431 1.3834 1.0918 1.407 1.0941 1.407 1.0941 1.1041 1.1203 1.105 1.1198 1.1043 1.1053 1.4212 1.0957 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">8 8 10 12 12 22 17 17 44 8 8 9 4 4 7 7 7 16 4 4 4 11 11 28 10 10 10 12 12 26 5 5 5 11 11 31 2 2 7 13 13 15 14 14 16 3 3 9 6 6 9 8 8 19 1 1 17 14 14 24 15 15 25 5 5 5 36 36 37 5 5 5 39 39 40 20 20 25 21 21 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 30 30 22 23 23 44 45 45 9 13 13 7 18 18 16 17 17 11 28 29 28 29 29 12 26 27 26 27 27 11 31 32 31 32 32 7 14 14 15 20 20 16 21 21 9 15 15 9 19 19 19 33 33 17 18 18 24 34 34 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 25 42 42 24 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">125.2879 112.8373 121.8747 113.1844 112.8984 111.875 120.3093 115.3995 124.2912 119.8517 119.3759 120.7723 121.2144 120.1205 118.6649 120.6014 120.7731 118.6253 110.2375 110.2989 110.3533 110.2249 107.2968 108.3652 112.3031 108.479 110.2135 110.2379 108.9778 106.4641 112.4935 111.796 107.7488 109.0738 108.8041 106.7123 122.1717 119.1878 118.6405 120.7382 119.6098 119.652 120.9169 119.6984 119.3847 122.4861 119.183 118.3302 121.581 121.3711 117.048 120.5964 119.6139 119.7897 118.6438 118.2906 123.0656 120.2763 117.9522 121.7715 120.2733 117.9991 121.7276 110.5116 112.9592 109.6383 107.8817 107.6229 108.052 113.5685 109.6687 109.542 108.0949 107.8149 107.9885 120.0681 120.0254 119.9065 120.0318 120.0393 119.9289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">10 10 30 30 8 8 8 30 30 30 22 22 22 23 23 23 12 12 12 23 23 23 12 12 12 22 22 22 44 44 45 45 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 7 7 17 17 7 7 16 16 4 4 4 28 28 28 29 29 29 10 10 10 26 26 26 27 27 27 2 2 7 7 13 13 20 20 13 13 15 15 14 14 21 21 14 14 16 16 6 6 9 9 8 8 33 33 14 14 34 34 15 15 35 35 20 20 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 17 17 17 17 8 8 8 8 9 9 9 9 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">7 18 7 18 11 28 29 11 28 29 11 31 32 11 31 32 36 37 38 36 37 38 39 40 41 39 40 41 9 19 9 19 4 18 4 18 16 17 16 17 2 14 2 14 19 33 19 33 3 15 3 15 6 19 6 19 12 26 27 12 26 27 12 26 27 5 31 32 5 31 32 5 31 32 15 20 15 20 16 21 16 21 24 34 24 34 3 9 3 9 25 35 25 35 1 18 1 18 1 17 1 17 25 42 25 42 24 43 24 43 21 43 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-179.1837 0.9219 0.7092 -179.1851 170.9212 -67.1262 52.5781 -8.9626 112.99 -127.3058 -75.2361 47.8921 164.84 156.3831 -80.4887 36.4592 56.7644 -64.2017 175.2349 -174.3276 64.7063 -55.8571 65.1754 -55.8742 -174.2255 -63.8829 175.0675 56.7162 179.887 -0.1314 -0.1076 -180.126 -179.7139 0.1819 0.3989 -179.7052 -179.9434 -0.1276 -0.0578 179.758 0.1795 -179.8975 -179.7066 0.2164 179.7969 -0.149 -0.1001 179.954 180.1367 -0.1658 0.317 -179.9855 -180.0279 -0.0103 -0.2086 179.8091 -69.7342 168.1726 51.9743 168.2695 46.1763 -70.022 50.4681 -71.6251 172.1766 -60.0428 175.3186 59.268 61.0455 -63.5932 -179.6437 177.5464 52.9077 -63.1428 179.7754 -0.2437 -0.15 179.831 -0.0753 -180.025 -180.0562 -0.0059 -179.9634 -0.0229 0.0178 179.9582 -180.0595 0.2328 -0.1097 -179.8174 -0.0099 179.9863 180.0396 0.0359 0.072 -179.8856 -179.9456 0.0968 180.0007 -0.0415 -0.0535 179.9043 -0.0139 179.9628 -179.952 0.0246 0.0139 -179.9746 180.0178 0.0293 -0.002 179.9865 -179.9787</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="0.6286"
                                 y3="-4.9214"
                                 z3="-0.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.1754" y3="1.8944" z3="0.7355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.7059"
                                 y3="-1.5192"
                                 z3="-0.6160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.9761" y3="0.0114" z3="0.8711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.7311"
                                 y3="1.1755"
                                 z3="-0.9858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.1247"
                                 y3="-3.5567"
                                 z3="-0.5582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3988"
                                 y3="-0.3605"
                                 z3="0.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9005"
                                 y3="-0.8315"
                                 z3="0.5086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4122"
                                 y3="-1.2537"
                                 z3="-0.0688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.2988"
                                 y3="-0.4773"
                                 z3="1.0986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.2576"
                                 y3="0.6755"
                                 z3="1.3948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.3317"
                                 y3="1.7412"
                                 z3="0.2970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6867"
                                 y3="1.0815"
                                 z3="0.4261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0620"
                                 y3="1.5649"
                                 z3="0.1883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.0756"
                                 y3="0.6716"
                                 z3="-0.1653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7877"
                                 y3="-0.7703"
                                 z3="-0.3070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1261"
                                 y3="-2.6179"
                                 z3="-0.1997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.1812"
                                 y3="-2.1918"
                                 z3="0.3770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1701"
                                 y3="-3.0831"
                                 z3="0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3482"
                                 y3="2.9291"
                                 z3="0.3194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3751"
                                 y3="1.1426"
                                 z3="-0.3881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.0779"
                                 y3="0.6072"
                                 z3="-0.9020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.6740"
                                 y3="2.1917"
                                 z3="-2.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.6445"
                                 y3="3.3942"
                                 z3="0.0966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.6557"
                                 y3="2.5029"
                                 z3="-0.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.2503"
                                 y3="0.2764"
                                 z3="1.6311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9230"
                                 y3="1.1760"
                                 z3="2.3139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3118"
                                 y3="-1.1552"
                                 z3="1.9609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.6741"
                                 y3="-1.0282"
                                 z3="0.2285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.7598"
                                 y3="0.9754"
                                 z3="1.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.0289"
                                 y3="2.5284"
                                 z3="0.6143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.3516"
                                 y3="2.2240"
                                 z3="0.2013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.1740"
                                 y3="-2.5974"
                                 z3="0.5473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.5792"
                                 y3="3.6463"
                                 z3="0.5934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1830"
                                 y3="0.4704"
                                 z3="-0.6644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.1087"
                                 y3="-0.2839"
                                 z3="-0.2679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.8139"
                                 y3="1.3314"
                                 z3="-0.5341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.4087"
                                 y3="0.2677"
                                 z3="-1.8910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.3582"
                                 y3="3.0260"
                                 z3="-1.8449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.6582"
                                 y3="2.5921"
                                 z3="-2.1319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.9275"
                                 y3="1.7545"
                                 z3="-3.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.8657"
                                 y3="4.4527"
                                 z3="0.1984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.6641"
                                 y3="2.8677"
                                 z3="-0.4295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.8791"
                                 y3="-4.5347"
                                 z3="-0.6414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.0774"
                                 y3="-3.2698"
                                 z3="-0.7284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 Br 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.1261999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 6.886258 0.000000 5.531091 5.342631 0.000000 5.211826 2.608946 6.069541 0.000000 7.397591 4.922814 8.864600 3.520402 0.000000 3.101784 6.056287 2.579717 5.620569 8.341376 0.000000 4.694139 2.370051 3.618215 2.474238 5.503668 3.729019 0.000000 4.149350 2.829803 4.791302 1.413790 4.575454 4.209111 1.399991 0.000000 4.197790 3.616339 2.372968 3.736906 6.669485 2.459873 1.396435 2.420790 0.000000 5.329631 3.938582 7.286373 1.428327 3.021250 6.453065 3.787832 2.495075 4.915195 0.000000 6.843917 4.311003 8.501609 2.433214 2.478197 7.903131 4.897631 3.785039 6.165271 1.528391 0.000000 7.634850 4.182174 8.721628 2.978364 1.457777 8.395488 5.176380 4.293797 6.488114 2.575109 1.531787 0.000000 6.170990 1.224643 4.118881 2.904073 5.599541 4.954754 1.477204 2.487082 2.494882 4.332012 5.054633 5.063221 0.000000 7.029707 2.326791 3.586221 4.380163 6.904806 5.176097 2.546128 3.823837 2.903936 5.808391 6.494923 6.397054 1.477049 0.000000 6.708471 3.588270 2.323793 5.199006 7.865857 4.351678 2.904023 4.303815 2.546172 6.599272 7.497316 7.498390 2.494918 1.396568 0.000000 5.378836 4.119150 1.224509 4.969182 7.796105 2.875186 2.495067 3.777799 1.477300 6.253562 7.390718 7.573527 2.894961 2.495019 1.477173 0.000000 2.896395 4.788460 2.834751 4.205173 7.022438 1.416711 2.420713 2.792852 1.400011 5.084043 6.509465 7.002574 3.777600 4.303751 3.823943 2.487178 0.000000 2.831883 4.223409 5.032115 2.393761 5.079146 3.696826 2.420435 1.395180 2.793652 2.818589 4.326842 5.039895 3.769079 4.966563 5.158827 4.270912 2.416149 0.000000 1.901351 5.028154 4.228268 3.681823 6.321177 2.414311 2.793668 2.416281 2.420520 4.211245 5.719696 6.377110 4.270832 5.158808 4.966691 3.769207 1.395137 1.393424 0.000000 8.408291 2.759040 4.744017 5.245657 7.409126 6.548720 3.823978 4.973124 4.303790 6.640732 7.061996 6.784738 2.487085 1.400050 2.420816 3.777711 5.703701 6.219614 6.525020 0.000000 7.865908 4.747076 2.754078 6.572894 9.125854 5.213123 4.303890 5.703779 3.824001 7.982675 8.827255 8.754202 3.777691 2.420951 1.400065 2.487087 4.973214 6.525034 6.219717 2.792931 0.000000 7.800422 6.259217 10.016292 4.508173 1.464192 9.205374 6.655321 5.555639 7.762652 3.591927 2.931458 2.402659 6.910038 8.268247 9.183324 8.991685 7.924147 5.783417 7.026888 8.825089 10.479311 0.000000 8.401089 5.293264 9.274474 4.527231 1.463987 9.025327 6.135494 5.464862 7.265725 4.342076 3.775851 2.402668 6.003493 7.122038 8.116304 8.212619 7.755845 6.103067 7.235968 7.443981 9.257933 2.402561 0.000000 9.352156 4.153219 4.965186 6.605629 8.731832 7.145178 4.966676 6.219591 5.158827 8.012611 8.456940 8.148149 3.769049 2.420548 2.793705 4.270838 6.524989 7.387110 7.517441 1.395117 2.416281 10.163151 8.671816 0.000000 9.113645 4.969312 4.148322 7.173566 9.508193 6.573863 5.158846 6.524961 4.966649 8.601874 9.247347 9.036593 4.270763 2.793754 2.420478 3.769059 6.219639 7.517384 7.387168 2.416191 1.395150 10.918809 9.503362 1.393446 0.000000 7.176415 5.401355 9.406761 3.371678 2.815336 8.595133 5.842062 4.626901 7.044130 2.158697 1.095706 2.183870 6.111316 7.563837 8.526655 8.334342 7.237906 4.921621 6.299105 8.154421 9.872983 2.685320 4.178938 9.549494 10.327127 0.000000 7.350839 4.129401 8.605146 2.688566 3.397211 8.198907 5.015458 4.052736 6.328117 2.144757 1.098728 2.134098 4.982174 6.363147 7.441858 7.462620 6.797446 4.755116 6.121247 6.810238 8.726992 3.912690 4.531617 8.191696 9.053299 1.742763 0.000000 5.077605 4.542980 7.484719 2.081517 4.016169 6.455122 4.148302 2.833430 5.142525 1.096941 2.136930 3.492548 4.831815 6.278438 6.975443 6.518851 5.148071 2.850041 4.164158 7.170190 8.359792 4.353569 5.389743 8.518378 9.043233 2.432289 2.435707 0.000000 4.956325 4.586888 7.444371 2.092106 2.729115 6.374817 4.127656 2.794638 5.099969 1.096091 2.145535 2.847228 4.848346 6.295127 6.971574 6.489078 5.074684 2.755098 4.067261 7.206704 8.359557 3.119426 4.062638 8.552013 9.060329 2.480660 3.044559 1.774429 0.000000 6.128549 1.865891 6.245968 1.012232 3.630898 6.192774 2.663513 2.083972 4.046793 2.116344 2.533969 2.798605 2.537566 3.971052 5.005265 5.067815 4.786143 3.297924 4.487624 4.613956 6.312992 4.770241 4.445865 6.003889 6.731196 3.600482 2.492826 2.775642 2.902336 0.000000 8.684789 4.896234 9.705330 3.964949 2.116446 9.464523 6.157438 5.323888 7.500578 3.501717 2.153444 1.098386 5.898900 7.168729 8.350952 8.534017 8.064182 6.094374 7.446193 7.393858 9.558267 2.662814 2.697137 8.731866 9.723713 2.480807 2.437343 4.281434 3.825406 3.650541 0.000000 7.654113 3.237631 8.030432 2.690024 2.100376 7.998950 4.555454 3.929174 5.904332 2.846921 2.154792 1.096745 4.202821 5.453590 6.622178 6.849468 6.607162 4.923494 6.190221 5.744461 7.824239 3.356192 2.600903 7.094064 8.025230 3.072871 2.426496 3.810088 3.268264 2.210228 1.754014 0.000000 2.873421 4.919968 6.090074 2.636256 4.808735 4.541058 3.419323 2.177545 3.878910 2.462505 3.971337 4.851986 4.661824 5.949565 6.225147 5.355986 3.383650 1.085894 2.127388 7.144539 7.599558 5.254557 5.989138 8.364051 8.561782 4.347065 4.518675 2.317929 2.194156 3.637651 5.867603 4.975174 0.000000 8.877631 2.483539 5.715583 5.092129 6.958348 7.314845 4.188417 5.119257 4.947363 6.407354 6.598191 6.217395 2.720799 2.174725 3.415213 4.666642 6.330443 6.461428 6.976356 1.086652 3.879293 8.372785 6.938527 2.139119 3.390386 7.686034 6.271898 6.989016 7.041396 4.304722 6.702024 5.146792 7.285082 0.000000 7.945130 5.718387 2.478442 7.336290 9.944337 5.057866 4.947779 6.330864 4.188818 8.714771 9.664745 9.647214 4.666835 3.415504 2.175021 2.721127 5.119764 6.976737 6.461918 3.879325 1.086691 11.264237 10.100019 3.390385 2.139019 10.684601 9.606632 9.038606 9.027253 7.179159 10.495396 8.755795 8.062572 4.965458 0.000000 7.180196 6.399676 9.898157 4.296848 2.131434 8.864783 6.531404 5.294163 7.585782 3.130537 2.666757 2.752793 6.965875 8.389667 9.234440 8.909773 7.602272 5.323179 6.571717 9.065729 10.581088 1.094116 3.364605 10.430062 11.119294 2.158005 3.684329 3.680946 2.593776 4.727205 3.138993 3.756503 4.636669 8.677103 11.323810 0.000000 8.804186 6.782222 10.899487 5.207811 2.136912 10.187869 7.453634 6.382293 8.635275 4.277036 3.268873 2.649525 7.565939 8.908310 9.918345 9.831553 8.874255 6.705994 7.996181 9.339442 11.191545 1.096135 2.753417 10.678533 11.532612 2.871578 4.061103 4.967183 4.000952 5.320988 2.436772 3.650352 6.175238 8.779188 12.028462 1.782516 0.000000 7.963372 6.956916 10.350061 5.229037 2.111357 9.445703 7.174406 6.107912 8.173221 4.377695 3.948419 3.357451 7.508390 8.818105 9.648478 9.389370 8.243809 6.206426 7.335781 9.415531 10.923118 1.096727 2.594725 10.714121 11.405627 3.707716 4.968390 5.143206 3.694547 5.568467 3.645702 4.189354 5.664520 9.021847 11.658179 1.740321 1.771108 0.000000 9.404765 5.899186 10.214056 5.282336 2.134399 10.048947 7.010587 6.347469 8.204187 5.017811 4.151124 2.700398 6.743837 7.831225 8.915898 9.117714 8.752510 7.043409 8.229749 8.005135 10.020309 2.693997 1.096135 9.217028 10.152562 4.433342 4.772622 6.012845 4.855071 5.076938 2.530555 2.976001 6.890891 7.379539 10.910617 3.742408 2.590160 2.951931 0.000000 8.343475 4.564939 8.569172 4.302032 2.114572 8.586397 5.569469 5.128176 6.689956 4.470628 4.058355 2.660299 5.263405 6.257728 7.273232 7.495707 7.332600 5.942710 7.001494 6.496097 8.347203 3.362652 1.095887 7.677174 8.523241 4.696533 4.673392 5.559970 4.321841 4.075206 3.069933 2.381874 6.025933 5.997412 9.209885 4.213172 3.755099 3.609171 1.777818 0.000000 8.444410 6.052524 9.538626 5.178265 2.114808 9.162705 6.610776 5.940268 7.608777 4.951430 4.584530 3.360564 6.616722 7.688960 8.562494 8.556095 7.978936 6.409512 7.432347 8.087175 9.684458 2.661700 1.095709 9.263942 9.999034 4.881759 5.448925 5.982447 4.450197 5.240731 3.707685 3.608083 6.259178 7.674810 10.458220 3.615393 3.141510 2.378521 1.777743 1.756213 0.000000 10.401178 4.812885 6.029293 7.369145 9.276171 8.231283 5.932437 7.122897 6.217239 8.743301 9.038065 8.634774 4.639276 3.404824 3.879852 5.356981 7.593239 8.345806 8.550235 2.153788 3.400034 10.717926 9.112658 1.086147 2.152404 10.128947 8.710680 9.277470 9.321467 6.673478 9.109874 7.553577 9.289974 2.456499 4.282338 11.051763 11.150468 11.289070 9.554626 8.093281 9.741479 0.000000 10.017690 6.033597 4.807725 8.259701 10.546715 7.335996 6.217340 7.593292 5.932512 9.688018 10.323466 10.085277 5.356965 3.879960 3.404848 4.639367 7.123065 8.550270 8.345970 3.399973 2.153881 11.966941 10.484316 2.152386 1.086206 11.405483 10.114375 10.122476 10.139674 7.810776 10.749181 9.060635 9.605065 4.282400 2.456356 12.188417 12.572655 12.435774 11.113933 9.480475 10.958181 2.478049 0.000000 2.587126 6.888407 3.525774 6.149573 8.741838 1.011793 4.524780 4.770992 3.363157 6.804465 8.303697 8.879277 5.839784 6.158488 5.363193 3.886912 2.106236 3.986446 2.597804 7.539993 6.206925 9.477389 9.494122 8.156515 7.575315 8.896026 8.660846 6.718514 6.624975 6.826814 9.959148 8.587805 4.646908 8.279096 5.997275 9.056144 10.487654 9.659823 10.535232 9.147380 9.565329 9.242576 8.316649 0.000000 4.100342 6.276358 1.863396 6.233982 8.988861 1.009414 4.082414 4.826921 2.696780 7.196660 8.595091 9.003129 5.097267 5.024510 3.981422 2.551275 2.124163 4.529864 3.338655 6.328979 4.611844 9.943882 9.572225 6.738778 6.003140 9.353789 8.833251 7.247465 7.177965 6.688191 10.056543 8.507539 5.445800 7.198903 4.292638 9.670165 10.910848 10.190762 10.585037 9.038805 9.722607 7.817761 6.667028 1.744553 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1666274 0.1408302 0.0810654</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             rows="291">1.21268 0.79807 1.33987 0.97292 1.35689 0.48894 0.19021 0.53945 0.02623 0.01067 0.02242 1.13237 0.85931 0.96130 0.85519 1.19605 1.22345 1.00632 0.31979 0.33574 0.36158 1.13238 0.85930 0.96243 0.85642 1.18139 1.24210 1.00023 0.29989 0.34903 0.35883 1.15907 0.83115 0.81633 0.74582 0.95187 1.02093 1.15587 0.08270 0.19983 0.43417 1.15938 0.83091 0.83597 0.72611 1.02743 1.07240 0.92234 0.17981 0.23648 0.06892 1.15908 0.83129 0.81686 0.77732 1.01007 0.97309 1.15782 0.26609 0.19823 0.51849 1.17416 0.81367 0.74090 0.47744 0.91764 0.91607 0.84207 -0.12454 -0.09424 0.21696 1.17432 0.81380 0.76442 0.29295 0.89629 0.90479 0.80377 -0.07814 -0.02720 0.16928 1.17417 0.81369 0.74403 0.45117 0.91809 0.91022 0.84491 -0.11702 -0.13010 0.21395 1.17421 0.81426 0.73121 0.61711 0.80493 0.91627 0.95576 0.03274 0.13691 0.16406 1.17424 0.81412 0.72062 0.65683 0.91021 0.87298 0.90041 0.20764 0.10789 0.17073 1.17430 0.81417 0.73277 0.60557 0.94365 0.89207 0.81643 0.22846 0.13172 0.02507 1.17443 0.81357 0.78328 0.33547 0.90170 0.91023 0.73142 0.12763 0.22726 0.16775 1.17429 0.81365 0.75469 0.45610 0.91585 0.93480 0.78904 -0.19329 -0.11586 0.18884 1.17429 0.81365 0.75421 0.45725 0.93180 0.91670 0.79168 -0.13588 -0.15478 0.19068 1.17443 0.81358 0.78418 0.33425 0.89368 0.91907 0.72899 0.19951 0.13214 0.16689 1.17433 0.81382 0.76176 0.32898 0.87939 0.91065 0.80649 -0.07000 -0.34379 0.14772 1.17426 0.81392 0.75000 0.53284 0.94482 0.91642 0.79934 0.13424 0.02115 0.21537 1.17436 0.81383 0.72763 0.82319 0.94307 0.78804 0.85529 0.30780 -0.00722 0.30211 1.17434 0.81394 0.75509 0.54314 0.94128 0.93673 0.75289 0.13094 0.12849 0.21755 1.17435 0.81394 0.75522 0.54564 0.93724 0.94110 0.75163 0.15293 0.10159 0.21644 1.17424 0.81431 0.73469 0.68190 0.81987 0.92843 0.95308 0.10899 0.20076 0.23345 1.17426 0.81428 0.73644 0.67365 0.95246 0.87250 0.87291 0.22562 0.15640 0.14943 1.17438 0.81408 0.75686 0.52192 0.91939 0.94727 0.75667 -0.02938 0.15246 0.22037 1.17438 0.81408 0.75679 0.52210 0.93956 0.92631 0.75791 0.13732 -0.01810 0.22394 0.51878 0.25191 0.51669 0.26291 0.52120 0.26267 0.51712 0.24993 0.48176 0.15450 0.52067 0.28466 0.52025 0.24226 0.51682 0.20433 0.51503 0.19539 0.51473 0.19469 0.51976 0.24723 0.51758 0.28702 0.51638 0.25550 0.51810 0.29263 0.51629 0.24636 0.51689 0.25591 0.52023 0.23967 0.52012 0.23934 0.49515 0.19418 0.47577 0.15002</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6669 0.7257 0.4618</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8022</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.0804 -144.1208 -157.8988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3311 2.6285 -0.6545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6196 1.5792 -12.1988 -4.3311 2.6285 -0.6545</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.0050 108.9439 7.0531 -67.7208 91.4880 -0.4771 -11.1790 43.2168 -7.9347 -7.6358</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8522.5067 -5030.4926 -699.7147 -168.5283 33.7798 -13.1909 71.6251 -4.4412 -12.4837 -2238.7549 -1647.8427 -1072.8825 -34.0643 25.6208 34.5528</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="0.637757"
                                 y3="-4.933673"
                                 z3="-0.480507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.174144"
                                 y3="1.936424"
                                 z3="0.959046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.796406"
                                 y3="-1.527017"
                                 z3="-0.776047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.902519"
                                 y3="0.026525"
                                 z3="0.962976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.0043"
                                 y3="1.006911"
                                 z3="-0.914393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.13744"
                                 y3="-3.487747"
                                 z3="-0.819011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.437582"
                                 y3="-0.317992"
                                 z3="0.310845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.905352"
                                 y3="-0.806421"
                                 z3="0.526844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.469226"
                                 y3="-1.22471"
                                 z3="-0.144127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.298149"
                                 y3="-0.369374"
                                 z3="1.195187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.16843"
                                 y3="0.875154"
                                 z3="1.460281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.350196"
                                 y3="1.745954"
                                 z3="0.192827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.735801"
                                 y3="1.094203"
                                 z3="0.554192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.119053"
                                 y3="1.577161"
                                 z3="0.32966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.137897"
                                 y3="0.686683"
                                 z3="-0.117049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.841745"
                                 y3="-0.744817"
                                 z3="-0.370554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.174128"
                                 y3="-2.615384"
                                 z3="-0.388932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.183397"
                                 y3="-2.197932"
                                 z3="0.276387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.183346"
                                 y3="-3.048357"
                                 z3="-0.160007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.431889"
                                 y3="2.941865"
                                 z3="0.562735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.455197"
                                 y3="1.172663"
                                 z3="-0.324429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.455968"
                                 y3="0.823621"
                                 z3="-0.713378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.700039"
                                 y3="1.575598"
                                 z3="-2.243988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.740503"
                                 y3="3.415188"
                                 z3="0.35485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.75662"
                                 y3="2.526978"
                                 z3="-0.0906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.152343"
                                 y3="0.540699"
                                 z3="1.839045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.717316"
                                 y3="1.494404"
                                 z3="2.261474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.361718"
                                 y3="-1.072342"
                                 z3="2.053162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.710247"
                                 y3="-0.874986"
                                 z3="0.297745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.572531"
                                 y3="1.00733"
                                 z3="1.121025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.915346"
                                 y3="2.673984"
                                 z3="0.464333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.354288"
                                 y3="2.072184"
                                 z3="-0.161506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.192701"
                                 y3="-2.583242"
                                 z3="0.433752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.628664"
                                 y3="3.600777"
                                 z3="0.905904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.215654"
                                 y3="0.464933"
                                 z3="-0.667833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.651919"
                                 y3="0.305849"
                                 z3="0.241877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.021227"
                                 y3="1.790836"
                                 z3="-0.702669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.86685"
                                 y3="0.195867"
                                 z3="-1.524565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.10794"
                                 y3="2.607727"
                                 z3="-2.393537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.606116"
                                 y3="1.614608"
                                 z3="-2.39009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.126494"
                                 y3="0.926233"
                                 z3="-3.030252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.977579"
                                 y3="4.469324"
                                 z3="0.536631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.774844"
                                 y3="2.897919"
                                 z3="-0.251519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.907114"
                                 y3="-4.465989"
                                 z3="-0.987566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.083288"
                                 y3="-3.077518"
                                 z3="-0.951718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 Br 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.1261999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.034592 0.000000 5.599505 5.547184 0.000000 5.318537 2.575851 6.157552 0.000000 7.385493 5.263476 9.159278 3.755891 0.000000 3.147540 6.158453 2.568750 5.643302 8.438928 0.000000 4.804904 2.424204 3.731592 2.453577 5.733294 3.770071 0.000000 4.256827 2.871352 4.931868 1.370529 4.708154 4.273104 1.445230 0.000000 4.278895 3.729669 2.430325 3.762969 6.890573 2.454244 1.446868 2.502757 0.000000 5.542424 3.889971 7.453765 1.469164 3.042276 6.582315 3.839321 2.522532 5.025259 0.000000 7.069285 4.163154 8.614535 2.470190 2.520935 7.999630 4.894911 3.787701 6.226293 1.541595 0.000000 7.671571 4.250033 8.832790 3.088800 1.483230 8.396717 5.215038 4.300364 6.542481 2.566348 1.548474 0.000000 6.268377 1.304317 4.243541 2.875373 5.925633 4.984430 1.463710 2.511275 2.530399 4.338858 4.992040 5.140304 0.000000 7.116694 2.404984 3.697570 4.356443 7.253621 5.193561 2.533634 3.855823 2.915001 5.821015 6.426785 6.472897 1.482244 0.000000 6.780566 3.699926 2.401746 5.196928 8.187410 4.349659 2.912760 4.357961 2.537444 6.652813 7.477026 7.568990 2.527193 1.424971 0.000000 5.446608 4.248821 1.299092 4.988117 8.057589 2.867198 2.535051 3.853552 1.471521 6.347504 7.424205 7.631864 2.944852 2.530646 1.483633 0.000000 2.943770 4.934961 2.865439 4.274705 7.181234 1.368924 2.512011 2.904348 1.442562 5.249310 6.644274 7.062427 3.852616 4.357372 3.851488 2.506053 0.000000 2.890483 4.310164 5.133828 2.436545 5.127210 3.727127 2.482526 1.440952 2.856642 2.942787 4.444760 5.058639 3.820818 5.016008 5.210507 4.328030 2.484923 0.000000 1.965612 5.108855 4.304928 3.697505 6.344754 2.452223 2.839391 2.453433 2.461084 4.326141 5.822385 6.361803 4.302988 5.190012 4.998302 3.808123 1.443124 1.383388 0.000000 8.516759 2.821237 4.860572 5.238940 7.824504 6.582996 3.829801 5.018776 4.334365 6.648130 6.974317 6.896644 2.508115 1.419369 2.458943 3.825002 5.776734 6.290453 6.576060 0.000000 7.952979 4.864302 2.815357 6.587229 9.479326 5.228387 4.332073 5.777277 3.833526 8.049937 8.811393 8.839183 3.822569 2.459476 1.419317 2.506408 5.011873 6.596638 6.273764 2.830356 0.000000 8.188543 6.595198 10.518583 4.917258 1.476936 9.614869 7.062106 5.916461 8.205389 3.877844 3.155991 2.471069 7.307632 8.671028 9.613356 9.435305 8.375583 6.157062 7.392172 9.225476 10.923672 0.000000 7.872904 5.556379 9.163550 4.528837 1.477770 8.626653 6.042186 5.267938 7.093023 4.192391 3.807209 2.467687 6.132692 7.288600 8.169902 8.110030 7.450598 5.740957 6.791498 7.785164 9.362981 2.447758 0.000000 9.464168 4.228033 5.070251 6.610337 9.158732 7.183194 4.984763 6.279772 5.190022 8.035652 8.380034 8.262687 3.801966 2.451139 2.833824 4.317363 6.596006 7.467133 7.578857 1.407026 2.449720 10.574751 9.021131 0.000000 9.214806 5.075721 4.222170 7.190717 9.912860 6.600576 5.187398 6.599296 4.988485 8.655715 9.208164 9.144639 4.316896 2.834701 2.451050 3.801284 6.274323 7.598898 7.449324 2.450174 1.407019 11.358318 9.745287 1.421210 0.000000 7.465291 5.244513 9.549570 3.404883 2.796549 8.742687 5.858328 4.644732 7.134061 2.163521 1.106077 2.192285 6.052062 7.498380 8.519138 8.392874 7.412759 5.068978 6.447361 8.056993 9.868375 2.879990 4.236361 9.462993 10.288653 0.000000 7.636905 3.800759 8.649367 2.671002 3.461229 8.281871 4.934867 4.026149 6.330934 2.187770 1.108550 2.177869 4.785940 6.148329 7.300941 7.413701 6.916736 4.898435 6.244132 6.541680 8.577900 4.098769 4.612106 7.933706 8.854719 1.774064 0.000000 5.361839 4.517786 7.710376 2.127270 3.978411 6.657649 4.247280 2.904151 5.309361 1.111002 2.189757 3.518626 4.871395 6.326861 7.074531 6.668180 5.377611 3.028030 4.347965 7.204243 8.473319 4.563201 5.221895 8.571099 9.135548 2.419523 2.599622 0.000000 5.149642 4.565673 7.611046 2.126767 2.585612 6.501469 4.185081 2.815071 5.210039 1.109447 2.150445 2.699976 4.869375 6.324143 7.036188 6.587273 5.230453 2.852300 4.167986 7.236325 8.441234 3.383285 3.666804 8.597822 9.133017 2.541538 3.077384 1.800531 0.000000 6.223683 1.686694 6.232759 1.046828 3.989983 6.142746 2.540359 2.021848 3.979309 2.208749 2.621309 3.020354 2.378495 3.818213 4.880960 4.978017 4.790424 3.337446 4.474312 4.482130 6.200820 5.219841 4.628990 5.883293 6.620839 3.680809 2.477493 2.897431 2.964917 0.000000 8.778777 4.823663 9.750978 4.041634 2.165162 9.452813 6.134274 5.310101 7.505518 3.522996 2.187597 1.119977 5.868495 7.120668 8.315172 8.518080 8.110929 6.139896 7.451631 7.352775 9.522771 2.680366 2.930497 8.688216 9.688988 2.548902 2.460975 4.355812 3.751693 3.792544 0.000000 7.520860 3.374520 8.028969 2.748966 2.103374 7.842462 4.507143 3.841546 5.842611 2.793738 2.173914 1.106259 4.265853 5.517586 6.638529 6.809554 6.521623 4.810240 6.022857 5.895822 7.862808 3.388788 2.528710 7.239223 8.123959 3.095262 2.517231 3.846148 3.003902 2.439971 1.786264 0.000000 2.962811 4.977740 6.200696 2.678651 4.755185 4.597572 3.473450 2.196139 3.948324 2.589017 4.113122 4.843012 4.702577 5.992580 6.277824 5.419628 3.466033 1.091752 2.146250 7.206267 7.673083 5.576564 5.545537 8.437435 8.641896 4.526957 4.721464 2.504378 2.289014 3.707987 5.920486 4.834936 0.000000 8.938436 2.454182 5.815698 5.024717 7.351043 7.313095 4.138783 5.097874 4.940983 6.333977 6.429825 6.300445 2.683993 2.160454 3.437464 4.688827 6.365835 6.475261 6.973559 1.094120 3.924124 8.700341 7.353615 2.190427 3.454008 7.497792 5.903717 6.932399 6.993303 4.125517 6.624046 5.320317 7.284768 0.000000 7.965078 5.819102 2.448232 7.315745 10.237285 5.012179 4.939712 6.364771 4.143052 8.755099 9.631105 9.689542 4.685980 3.438166 2.160928 2.680917 5.089211 6.995017 6.461447 3.924135 1.094122 11.677221 10.101426 3.453398 2.189963 10.667031 9.457198 9.128983 9.077413 7.040856 10.430669 8.734045 8.086321 5.017635 0.000000 8.009030 6.718234 10.656597 4.811944 2.131453 9.631701 7.117229 5.860151 8.273125 3.551408 2.824240 2.715555 7.436225 8.863063 9.803793 9.571239 8.377263 6.014552 7.297577 9.463989 11.155271 1.104082 3.406115 10.848188 11.627498 2.203367 3.755440 4.000698 3.170319 5.202419 2.945036 3.762582 5.316793 8.936752 11.903452 0.000000 9.274539 7.047342 11.315243 5.664657 2.174249 10.571573 7.817173 6.757320 9.027363 4.704219 3.695305 2.817505 7.889010 9.200874 10.235717 10.189115 9.310051 7.137862 8.394575 9.606639 11.499283 1.120330 2.794621 10.934885 11.816692 3.393505 4.448578 5.402259 4.366924 5.798968 2.564484 3.717318 6.613522 8.982428 12.308553 1.798261 0.000000 8.136574 7.347801 10.827449 5.555279 2.121131 9.754181 7.549007 6.383754 8.568186 4.522409 4.080712 3.418443 7.932751 9.278608 10.115185 9.822090 8.593610 6.424589 7.553558 9.917856 11.427301 1.104954 2.667638 11.243317 11.941331 3.791084 5.093118 5.166666 3.798905 5.973896 3.728961 4.209107 5.779803 9.469654 12.115828 1.782865 1.800909 0.000000 8.973012 6.002733 9.949863 5.310698 2.182022 9.598409 6.828348 6.151973 7.937666 5.001742 4.328557 2.829507 6.717825 7.791488 8.767362 8.861688 8.412117 6.754620 7.825060 8.105566 9.889095 2.796989 1.119839 9.300568 10.130132 4.710555 4.984220 6.030368 4.617990 5.235698 2.865119 2.888609 6.590777 7.566657 10.683923 3.824646 2.680860 3.109011 0.000000 7.438928 4.806111 8.201968 4.082561 2.121768 7.841604 5.232732 4.654461 6.234194 4.109166 3.960852 2.691164 5.271798 6.338454 7.177010 7.156838 6.689410 5.245486 6.199344 6.851152 8.333489 3.399806 1.104326 8.046713 8.720976 4.629220 4.654445 5.198261 3.665157 4.102704 3.314225 2.288969 5.252977 6.497027 9.061542 4.232849 3.813322 3.659829 1.800492 0.000000 7.809511 6.439002 9.524601 5.210505 2.120920 8.782798 6.608325 5.785590 7.513973 4.782863 4.591882 3.415087 6.873351 8.013155 8.766088 8.565000 7.695288 6.020156 6.962067 8.608221 9.959468 2.673188 1.105327 9.812107 10.434552 4.884604 5.505539 5.740194 4.040508 5.465375 3.912970 3.561406 5.737846 8.263090 10.618561 3.663144 3.123330 2.414408 1.798102 1.787517 0.000000 10.523890 4.881682 6.141015 7.382126 9.734882 8.278820 5.958268 7.188643 6.259177 8.762586 8.951461 8.768510 4.679837 3.444062 3.929470 5.412982 7.675226 8.435384 8.620564 2.173239 3.440570 11.122615 9.560677 1.095652 2.184728 10.024263 8.428323 9.320687 9.365969 6.567392 9.072628 7.745318 9.371320 2.531430 4.361045 11.419615 11.387883 11.836917 9.726154 8.615540 10.400013 0.000000 10.124610 6.146577 4.875388 8.286242 10.963816 7.370854 6.256573 7.678086 5.962042 9.751275 10.290313 10.200044 5.412441 3.930265 3.444000 4.678329 7.182059 8.640805 8.418230 3.440973 2.173314 12.414056 10.744378 2.184902 1.095570 11.372351 9.918977 10.225033 10.222693 7.709872 10.716471 9.166843 9.695076 4.361703 2.530895 12.703807 12.851794 12.989772 11.095379 9.706842 11.421387 2.514093 0.000000 2.636703 7.007983 3.500246 6.204885 8.816215 1.019028 4.588167 4.857556 3.377725 6.974341 8.451746 8.895813 5.887676 6.188672 5.368674 3.886047 2.078550 4.036448 2.657924 7.586510 6.223092 9.899307 9.040677 8.202216 7.604329 9.104537 8.815711 6.965877 6.789851 6.819919 9.981642 8.432819 4.730049 8.290686 5.946652 9.876184 10.906159 9.950061 10.061073 8.326851 9.095068 9.297840 8.350344 0.000000 4.184917 6.277061 1.715648 6.177330 9.060521 1.039485 4.026017 4.822166 2.586560 7.257133 8.603998 8.934906 5.018139 4.923181 3.856017 2.416110 2.043327 4.526203 3.361332 6.241062 4.509951 10.308884 9.159783 6.655395 5.912016 9.418359 8.802005 7.388378 7.250133 6.531377 9.953045 8.281682 5.477216 7.082818 4.144458 10.375263 11.218918 10.490398 10.074575 8.296571 9.367542 7.744015 6.590948 1.820034 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1655824 0.1334960 0.0790426</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= 279 280 280 280 280 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17955 NPrTT= 91095 LenC2= 15146 LenP2D= 46735.</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= 291 RedAO= T EigKep= 1.14D-04 NBF= 291</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291</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= 277 277 277 278 278 MxSgAt= 45 MxSgA2= 45.</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">-1062.31965349640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.34688280796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027229311559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.03648107560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.310401732363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.41736775808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.380886682481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.39104526973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.026322488352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.67384798558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.282802715855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.72064836512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046800379540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.72999442657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009346061443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73459664325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004602216681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73500618141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000409538164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73513599378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129812363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514311596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007122185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514616872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003052755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514691056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000741845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514721628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514733526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514734355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514734448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514734463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514734466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.73514734499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</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">-1062.73514734</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.050319284117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.668284447174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.456763210746e+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">IVT=      276175 IEndB=      276175 NGot=   402653184 MDV=   402478622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402478622 LenY=   402393500</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.04924904e+00 2.85527674e-01 1.81702118e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">35 8 8 7 7 7 6 6 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003135228 -0.020222851 -0.002091659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065345379 0.057901064 0.024432504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063947605 -0.054687046 -0.022109745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031483346 -0.016911663 -0.008286082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000440532 -0.004471740 -0.006686066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023555603 0.008922160 0.006654138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005624298 0.030743883 0.003403571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047983261 0.034166897 0.015654642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020089714 0.007483233 -0.003058063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016236613 -0.001493933 0.001899361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002752630 0.005823361 0.007833272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007660047 -0.007967754 0.005827531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047461322 -0.049856884 -0.017562559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007955687 0.000154638 0.000962469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065560 -0.007311282 -0.001108148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049604407 0.038503362 0.016687632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054038279 -0.047555403 -0.019237912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257064 -0.032409120 -0.005349782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028350911 0.016564812 0.008434186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332745 0.012761953 0.002198129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012677537 0.000110218 -0.002788580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059481 -0.011318122 -0.008930571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008029059 -0.004305000 -0.007017754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004266196 0.011743501 0.002626202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012186738 -0.002620711 -0.003070041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004774034 -0.003204652 -0.000474055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002003337 0.003639075 0.006504458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002398428 -0.008971561 0.007400862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001750436 -0.003844138 -0.006940919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008584154 0.011318452 -0.002794208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009957973 0.010641889 0.005886150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005599422 0.001921706 -0.003785373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650519 0.001945342 0.001055551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007440550 -0.001435894 0.001456136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440558 -0.007636114 -0.000974900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831355 -0.003344429 0.005916642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010994237 0.008882570 0.005788922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345410 0.000231792 -0.006160848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008783657 0.012322770 0.000980322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005481143 0.002150022 0.001736469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002822202 -0.003076408 -0.004506465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000957109 0.006311355 0.000674481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006013251 0.001733629 -0.001093900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004450486 -0.005017991 0.000197481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008450501 0.011685013 -0.000183480</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065345379</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018069364</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">-1062.77026374788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77101708259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000753334706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77091224989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104832700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102050149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108251599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102530370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004802210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102570122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102583220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102584442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102584479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102584502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102584498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77102584500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1062.77102584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.048665034345e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.607087974219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.427124616914e+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">IVT=      276175 IEndB=      276175 NGot=   402653184 MDV=   402478622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402478622 LenY=   402393500</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">Fock matrices will be formed incrementally for  20 cycles.</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="291">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291</array>
                     <array dataType="xsd:string" dictRef="x:label" size="291">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V 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="291">-18.747793 -18.745634 -14.019003 -14.015843 -13.993573 -9.983068 -9.981114 -9.980266 -9.979675 -9.970005 -9.935665 -9.934624 -9.929816 -9.925598 -9.922759 -9.922268 -9.921986 -9.916319 -9.915837 -9.914373 -9.911731 -9.910807 -9.910587 -9.906534 -0.938016 -0.933852 -0.870798 -0.860935 -0.837789 -0.794894 -0.787822 -0.765025 -0.724393 -0.712588 -0.689257 -0.686058 -0.670088 -0.639110 -0.630438 -0.617470 -0.590104 -0.582597 -0.564429 -0.549029 -0.523556 -0.517247 -0.515837 -0.484203 -0.475557 -0.471691 -0.443212 -0.440048 -0.432456 -0.425593 -0.424271 -0.418191 -0.412964 -0.400463 -0.397788 -0.391424 -0.387019 -0.381963 -0.380711 -0.366606 -0.361904 -0.360146 -0.353196 -0.349812 -0.347835 -0.343414 -0.338558 -0.326489 -0.318314 -0.318120 -0.315482 -0.311676 -0.303902 -0.302717 -0.296002 -0.286097 -0.276402 -0.241311 -0.235625 -0.231657 -0.229645 -0.212276 -0.204742 -0.170989 -0.164401 -0.125686 -0.075915 -0.063771 -0.053725 -0.027024 0.011014 0.020750 0.027938 0.043892 0.046104 0.069495 0.080594 0.085534 0.092641 0.097515 0.102038 0.107451 0.108349 0.110093 0.114516 0.126510 0.129506 0.136311 0.142735 0.143251 0.151223 0.154387 0.156341 0.161096 0.165821 0.170479 0.173575 0.176565 0.181391 0.190285 0.191285 0.195443 0.205448 0.206472 0.206874 0.210097 0.215508 0.222155 0.229761 0.233363 0.241690 0.249992 0.252720 0.256484 0.265875 0.271540 0.276726 0.281812 0.284197 0.290430 0.293872 0.298519 0.299586 0.304135 0.305497 0.317113 0.319211 0.323247 0.333197 0.341298 0.346458 0.348641 0.350336 0.352014 0.356113 0.358941 0.361369 0.362897 0.364230 0.371498 0.374049 0.378292 0.381376 0.382505 0.391190 0.403182 0.406238 0.409923 0.411760 0.415526 0.420254 0.423909 0.429193 0.434873 0.450037 0.458842 0.464682 0.467846 0.474644 0.477495 0.482308 0.493212 0.495403 0.502908 0.512372 0.526684 0.537017 0.549229 0.558488 0.566065 0.567996 0.576574 0.586349 0.618249 0.624768 0.627526 0.635279 0.645109 0.656460 0.669110 0.677273 0.683262 0.711489 0.720058 0.736719 0.767219 0.770028 0.776871 0.814845 0.827995 0.835431 0.846919 0.853856 0.862077 0.876968 0.896358 0.901040 0.927130 0.928910 0.936937 0.945479 0.954308 0.974115 0.984350 0.989237 1.005400 1.010082 1.028871 1.038788 1.051911 1.056956 1.063112 1.069124 1.075042 1.085249 1.095520 1.116301 1.126803 1.135200 1.141253 1.144480 1.156655 1.164933 1.172678 1.187183 1.217671 1.237615 1.246544 1.249040 1.268889 1.277843 1.313019 1.331607 1.349757 1.367741 1.430773 1.459654 1.479826 1.496323 1.568284 1.678632 1.753817 8.084873 22.235506 22.439837 22.496573 22.504174 22.541994 22.571341 22.576673 22.590793 22.592623 22.614958 22.639053 22.652493 22.659677 22.701996 22.727087 22.730085 22.747458 22.788259 22.803359 31.502144 31.516117 31.556202 41.551378 41.582980</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="291">29.117470 29.117571 22.044401 22.044903 22.050417 15.954569 15.955641 15.955009 15.954472 15.954644 15.958485 15.952695 15.952645 15.952279 15.958818 15.951787 15.952006 15.955543 15.955728 15.957839 15.957924 15.953738 15.953997 15.957058 2.489951 2.506838 1.857187 1.880963 1.751348 1.514077 1.359722 1.202134 1.494931 1.453988 1.701846 1.626903 1.709772 1.418351 1.554069 1.741370 1.538184 1.469891 1.491641 1.570956 1.463616 1.429520 1.481481 1.319884 1.470300 1.494922 1.295493 1.604949 1.105163 1.268021 1.268707 1.423165 1.268591 1.372238 1.027920 1.489205 1.076109 1.246291 1.459153 1.824885 1.659174 1.210495 1.294682 1.420638 1.443147 1.312643 1.395556 1.151281 1.526912 1.296345 1.225924 1.355775 1.425805 1.451089 1.347709 1.068521 0.780906 1.668015 1.181164 1.289761 1.395734 2.399502 2.409880 1.696037 1.682450 1.817138 1.631334 1.480373 1.471308 1.680413 1.696117 1.958947 0.465415 0.339311 0.238630 1.102547 1.332065 1.170404 1.807448 1.271059 1.403632 1.382362 1.165442 1.298050 1.250908 1.521395 1.174754 1.322203 1.338544 1.373792 1.493186 1.855947 1.412970 1.450605 1.262163 1.724969 1.337700 1.219502 1.428492 1.475989 1.386449 1.344132 1.661218 1.450449 1.207023 1.410497 1.574885 1.316055 1.793217 1.248880 1.108266 1.425191 1.711846 1.295955 1.513407 1.403919 1.305310 1.680798 2.000204 1.830616 1.452749 1.743173 1.612230 1.844006 1.362929 1.517807 1.920006 1.465939 1.773174 1.370201 1.949816 1.812422 1.790250 1.711166 1.985871 1.519157 1.918392 1.785514 1.747356 2.134359 1.638952 2.008440 2.117989 1.989846 2.001390 1.900240 1.736915 2.094590 1.958351 1.941169 2.094296 1.813341 1.499275 2.307813 2.045064 1.681308 1.433466 2.069736 1.994613 2.174581 2.530547 2.709706 1.744025 2.395820 2.166332 2.116021 1.894150 1.958300 2.075274 2.442897 2.269914 1.918794 2.206215 2.916218 2.205938 2.591547 2.454641 2.294115 2.338078 2.328276 2.142856 2.877136 2.774152 2.421471 2.459815 2.452481 2.485866 2.270634 2.553219 2.659715 2.587256 2.662629 2.618635 2.155998 2.642016 2.738783 2.925346 2.838214 2.819217 2.851073 2.792403 2.856002 2.797323 2.763812 2.665542 2.850353 2.762378 2.880727 2.690088 2.721427 2.744778 2.849645 2.792331 2.826054 2.782603 2.841220 2.648248 2.695143 2.686210 2.851819 2.680455 2.753003 2.906496 2.933837 3.013171 2.997218 2.787947 3.090808 2.938885 2.731591 2.988418 2.884829 2.819941 2.884163 2.884665 3.506752 3.472179 3.356070 3.151736 3.951043 5.175238 5.284556 3.552700 57.413654 57.406818 57.398103 57.408440 57.398714 57.404793 57.402399 57.407513 57.403121 57.400811 57.413054 57.399391 57.379525 57.402879 57.398269 57.393820 57.389936 57.385066 57.377957 80.072008 80.072424 80.070935 105.844819 105.840120</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.048665034345D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10030.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T04:31:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Br O O N N N C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.041645 -0.251086 -0.241998 -0.397752 -0.059749 -0.708332 0.119862 0.285729 0.176884 -0.347457 -0.535663 -0.364202 -0.172745 0.281893 0.260402 -0.146716 0.590656 -0.302372 -0.728096 -0.394397 -0.390075 -0.649740 -0.627939 -0.234007 -0.234304 0.229309 0.220405 0.216131 0.232950 0.363739 0.194673 0.237489 0.278848 0.289574 0.290581 0.233010 0.195391 0.228120 0.189267 0.237351 0.227200 0.240098 0.240538 0.310672 0.374213</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-9.98307 -9.98111 -9.98027 -9.97968 -9.97001 -9.93567 -9.93462 -9.92982 -9.92560 -9.92276 -9.92227 -9.92199 -9.91632 -9.91584 -9.91437 -9.91173 -9.91081 -9.91059 -9.90653 -0.93802 -0.93385 -0.87080 -0.86093 -0.83779 -0.79489 -0.78782 -0.76502 -0.72439 -0.71259 -0.68926 -0.68606 -0.67009 -0.63911 -0.63044 -0.61747 -0.59010 -0.58260 -0.56443 -0.54903 -0.52356 -0.51725 -0.51584 -0.48420 -0.47556 -0.47169 -0.44321 -0.44005 -0.43246 -0.42559 -0.42427 -0.41819 -0.41296 -0.40046 -0.39779 -0.39142 -0.38702 -0.38196 -0.38071 -0.36661 -0.36190 -0.36015 -0.35320 -0.34981 -0.34783 -0.34341 -0.33856 -0.32649 -0.31831 -0.31812 -0.31548 -0.31168 -0.30390 -0.30272 -0.29600 -0.28610 -0.27640 -0.24131 -0.23562 -0.23166 -0.22964 -0.21228 -0.20474 -0.17099 -0.16440</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20Br1N3O2)]</scalar>
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                         size="3"
                         units="nonsi:debye">1.3507133 0.1178991 0.0346676</array>
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               </module>
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                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.1261999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H20BrN3O2)]</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="0.63776"
                        y3="-4.93367"
                        z3="-0.48051"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.17414"
                        y3="1.93642"
                        z3="0.95905"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.79641"
                        y3="-1.52702"
                        z3="-0.77605"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.90252"
                        y3="0.02653"
                        z3="0.96298"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.0043"
                        y3="1.00691"
                        z3="-0.91439"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.13744"
                        y3="-3.48775"
                        z3="-0.81901"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.43758"
                        y3="-0.31799"
                        z3="0.31085"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90535"
                        y3="-0.80642"
                        z3="0.52684"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.46923"
                        y3="-1.22471"
                        z3="-0.14413"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29815"
                        y3="-0.36937"
                        z3="1.19519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.16843"
                        y3="0.87515"
                        z3="1.46028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3502"
                        y3="1.74595"
                        z3="0.19283"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7358"
                        y3="1.0942"
                        z3="0.55419"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11905"
                        y3="1.57716"
                        z3="0.32966"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1379"
                        y3="0.68668"
                        z3="-0.11705"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.84175"
                        y3="-0.74482"
                        z3="-0.37055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.17413"
                        y3="-2.61538"
                        z3="-0.38893"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1834"
                        y3="-2.19793"
                        z3="0.27639"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.18335"
                        y3="-3.04836"
                        z3="-0.16001"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.43189"
                        y3="2.94187"
                        z3="0.56274"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.4552"
                        y3="1.17266"
                        z3="-0.32443"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.45597"
                        y3="0.82362"
                        z3="-0.71338"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.70004"
                        y3="1.5756"
                        z3="-2.24399"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.7405"
                        y3="3.41519"
                        z3="0.35485"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.75662"
                        y3="2.52698"
                        z3="-0.0906"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.15234"
                        y3="0.5407"
                        z3="1.83905"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.71732"
                        y3="1.4944"
                        z3="2.26147"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.36172"
                        y3="-1.07234"
                        z3="2.05316"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.71025"
                        y3="-0.87499"
                        z3="0.29775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.57253"
                        y3="1.00733"
                        z3="1.12102"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.91535"
                        y3="2.67398"
                        z3="0.46433"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.35429"
                        y3="2.07218"
                        z3="-0.16151"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.1927"
                        y3="-2.58324"
                        z3="0.43375"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.62866"
                        y3="3.60078"
                        z3="0.9059"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.21565"
                        y3="0.46493"
                        z3="-0.66783"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.65192"
                        y3="0.30585"
                        z3="0.24188"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.02123"
                        y3="1.79084"
                        z3="-0.70267"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.86685"
                        y3="0.19587"
                        z3="-1.52457"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.10794"
                        y3="2.60773"
                        z3="-2.39354"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.60612"
                        y3="1.61461"
                        z3="-2.39009"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.12649"
                        y3="0.92623"
                        z3="-3.03025"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.97758"
                        y3="4.46932"
                        z3="0.53663"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.77484"
                        y3="2.89792"
                        z3="-0.25152"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.90711"
                        y3="-4.46599"
                        z3="-0.98757"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.08329"
                        y3="-3.07752"
                        z3="-0.95172"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 20 Br 1 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.1261999999997</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/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/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-24865.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=000103980-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103980</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">79 16 16 14 14 14 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 0 0 2 2 2 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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">0.000705 0.000164 0.105614 0.025820</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.812522e-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">2068.5273395538</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">291</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">675</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">291</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="0.637757"
                                 y3="-4.933673"
                                 z3="-0.480507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.174144"
                                 y3="1.936424"
                                 z3="0.959046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.796406"
                                 y3="-1.527017"
                                 z3="-0.776047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.902519"
                                 y3="0.026525"
                                 z3="0.962976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.0043"
                                 y3="1.006911"
                                 z3="-0.914393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.13744"
                                 y3="-3.487747"
                                 z3="-0.819011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.437582"
                                 y3="-0.317992"
                                 z3="0.310845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.905352"
                                 y3="-0.806421"
                                 z3="0.526844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.469226"
                                 y3="-1.22471"
                                 z3="-0.144127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.298149"
                                 y3="-0.369374"
                                 z3="1.195187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.16843"
                                 y3="0.875154"
                                 z3="1.460281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.350196"
                                 y3="1.745954"
                                 z3="0.192827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.735801"
                                 y3="1.094203"
                                 z3="0.554192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.119053"
                                 y3="1.577161"
                                 z3="0.32966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.137897"
                                 y3="0.686683"
                                 z3="-0.117049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.841745"
                                 y3="-0.744817"
                                 z3="-0.370554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.174128"
                                 y3="-2.615384"
                                 z3="-0.388932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.183397"
                                 y3="-2.197932"
                                 z3="0.276387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.183346"
                                 y3="-3.048357"
                                 z3="-0.160007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.431889"
                                 y3="2.941865"
                                 z3="0.562735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.455197"
                                 y3="1.172663"
                                 z3="-0.324429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.455968"
                                 y3="0.823621"
                                 z3="-0.713378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.700039"
                                 y3="1.575598"
                                 z3="-2.243988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.740503"
                                 y3="3.415188"
                                 z3="0.35485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.75662"
                                 y3="2.526978"
                                 z3="-0.0906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.152343"
                                 y3="0.540699"
                                 z3="1.839045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.717316"
                                 y3="1.494404"
                                 z3="2.261474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.361718"
                                 y3="-1.072342"
                                 z3="2.053162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.710247"
                                 y3="-0.874986"
                                 z3="0.297745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.572531"
                                 y3="1.00733"
                                 z3="1.121025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.915346"
                                 y3="2.673984"
                                 z3="0.464333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.354288"
                                 y3="2.072184"
                                 z3="-0.161506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.192701"
                                 y3="-2.583242"
                                 z3="0.433752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.628664"
                                 y3="3.600777"
                                 z3="0.905904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.215654"
                                 y3="0.464933"
                                 z3="-0.667833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.651919"
                                 y3="0.305849"
                                 z3="0.241877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.021227"
                                 y3="1.790836"
                                 z3="-0.702669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.86685"
                                 y3="0.195867"
                                 z3="-1.524565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.10794"
                                 y3="2.607727"
                                 z3="-2.393537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.606116"
                                 y3="1.614608"
                                 z3="-2.39009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.126494"
                                 y3="0.926233"
                                 z3="-3.030252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.977579"
                                 y3="4.469324"
                                 z3="0.536631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.774844"
                                 y3="2.897919"
                                 z3="-0.251519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.907114"
                                 y3="-4.465989"
                                 z3="-0.987566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.083288"
                                 y3="-3.077518"
                                 z3="-0.951718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 Br 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.1261999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.034592 0.000000 5.599504 5.547183 0.000000 5.318536 2.575851 6.157551 0.000000 7.385492 5.263476 9.159277 3.755891 0.000000 3.147540 6.158453 2.568750 5.643302 8.438928 0.000000 4.804904 2.424204 3.731591 2.453577 5.733294 3.770071 0.000000 4.256827 2.871352 4.931867 1.370530 4.708154 4.273104 1.445230 0.000000 4.278894 3.729668 2.430325 3.762968 6.890572 2.454244 1.446868 2.502756 0.000000 5.542424 3.889971 7.453765 1.469163 3.042275 6.582315 3.839321 2.522532 5.025259 0.000000 7.069284 4.163154 8.614534 2.470189 2.520935 7.999630 4.894910 3.787701 6.226293 1.541595 0.000000 7.671571 4.250033 8.832790 3.088800 1.483231 8.396717 5.215038 4.300365 6.542481 2.566348 1.548474 0.000000 6.268377 1.304317 4.243540 2.875374 5.925633 4.984430 1.463710 2.511275 2.530399 4.338858 4.992040 5.140304 0.000000 7.116694 2.404984 3.697570 4.356444 7.253621 5.193561 2.533634 3.855823 2.915001 5.821015 6.426785 6.472897 1.482245 0.000000 6.780565 3.699925 2.401745 5.196928 8.187410 4.349659 2.912759 4.357961 2.537443 6.652812 7.477025 7.568990 2.527193 1.424971 0.000000 5.446608 4.248821 1.299092 4.988117 8.057589 2.867198 2.535051 3.853551 1.471521 6.347503 7.424205 7.631864 2.944851 2.530645 1.483632 0.000000 2.943769 4.934961 2.865439 4.274704 7.181233 1.368925 2.512011 2.904347 1.442562 5.249310 6.644273 7.062427 3.852616 4.357372 3.851487 2.506054 0.000000 2.890483 4.310164 5.133827 2.436545 5.127209 3.727127 2.482526 1.440951 2.856642 2.942787 4.444759 5.058640 3.820818 5.016008 5.210506 4.328030 2.484922 0.000000 1.965611 5.108856 4.304928 3.697505 6.344753 2.452223 2.839392 2.453433 2.461084 4.326141 5.822385 6.361804 4.302989 5.190013 4.998302 3.808123 1.443124 1.383389 0.000000 8.516759 2.821238 4.860571 5.238940 7.824504 6.582996 3.829801 5.018776 4.334365 6.648130 6.974317 6.896645 2.508115 1.419369 2.458943 3.825001 5.776733 6.290453 6.576060 0.000000 7.952979 4.864302 2.815357 6.587230 9.479326 5.228387 4.332073 5.777277 3.833527 8.049937 8.811393 8.839183 3.822569 2.459476 1.419318 2.506409 5.011873 6.596638 6.273765 2.830355 0.000000 8.188543 6.595199 10.518584 4.917258 1.476937 9.614869 7.062106 5.916462 8.205389 3.877845 3.155991 2.471069 7.307632 8.671029 9.613356 9.435306 8.375583 6.157063 7.392173 9.225477 10.923673 0.000000 7.872903 5.556379 9.163550 4.528837 1.477769 8.626653 6.042185 5.267938 7.093023 4.192390 3.807209 2.467687 6.132692 7.288599 8.169901 8.110030 7.450597 5.740957 6.791499 7.785164 9.362981 2.447759 0.000000 9.464167 4.228032 5.070251 6.610337 9.158731 7.183194 4.984762 6.279772 5.190022 8.035652 8.380034 8.262687 3.801966 2.451138 2.833825 4.317362 6.596006 7.467132 7.578858 1.407026 2.449720 10.574751 9.021131 0.000000 9.214806 5.075721 4.222171 7.190718 9.912860 6.600576 5.187398 6.599296 4.988485 8.655715 9.208163 9.144639 4.316895 2.834701 2.451051 3.801284 6.274324 7.598898 7.449325 2.450174 1.407018 11.358319 9.745286 1.421210 0.000000 7.465290 5.244513 9.549569 3.404883 2.796550 8.742687 5.858328 4.644732 7.134060 2.163521 1.106077 2.192285 6.052062 7.498380 8.519137 8.392873 7.412758 5.068977 6.447361 8.056993 9.868375 2.879991 4.236361 9.462993 10.288653 0.000000 7.636905 3.800759 8.649366 2.671002 3.461229 8.281871 4.934867 4.026149 6.330933 2.187770 1.108551 2.177869 4.785940 6.148330 7.300940 7.413701 6.916736 4.898435 6.244133 6.541680 8.577901 4.098769 4.612106 7.933706 8.854719 1.774064 0.000000 5.361839 4.517786 7.710376 2.127270 3.978411 6.657650 4.247281 2.904151 5.309361 1.111002 2.189756 3.518626 4.871395 6.326861 7.074530 6.668180 5.377611 3.028030 4.347965 7.204243 8.473320 4.563201 5.221895 8.571099 9.135548 2.419522 2.599621 0.000000 5.149642 4.565673 7.611045 2.126766 2.585612 6.501470 4.185081 2.815071 5.210038 1.109446 2.150445 2.699976 4.869375 6.324143 7.036188 6.587273 5.230452 2.852300 4.167986 7.236325 8.441235 3.383285 3.666805 8.597821 9.133017 2.541537 3.077384 1.800531 0.000000 6.223682 1.686695 6.232759 1.046829 3.989983 6.142747 2.540359 2.021849 3.979309 2.208749 2.621308 3.020354 2.378496 3.818214 4.880960 4.978018 4.790424 3.337446 4.474313 4.482130 6.200821 5.219841 4.628990 5.883293 6.620840 3.680808 2.477492 2.897431 2.964917 0.000000 8.778778 4.823664 9.750978 4.041635 2.165163 9.452814 6.134274 5.310102 7.505518 3.522996 2.187598 1.119978 5.868496 7.120669 8.315172 8.518081 8.110929 6.139897 7.451631 7.352775 9.522772 2.680366 2.930497 8.688216 9.688988 2.548903 2.460976 4.355812 3.751693 3.792544 0.000000 7.520860 3.374520 8.028968 2.748966 2.103375 7.842463 4.507143 3.841547 5.842611 2.793738 2.173914 1.106260 4.265853 5.517586 6.638528 6.809554 6.521623 4.810240 6.022858 5.895822 7.862807 3.388789 2.528710 7.239223 8.123958 3.095263 2.517231 3.846148 3.003902 2.439971 1.786264 0.000000 2.962811 4.977739 6.200696 2.678650 4.755185 4.597572 3.473450 2.196139 3.948324 2.589017 4.113122 4.843012 4.702577 5.992580 6.277823 5.419627 3.466032 1.091752 2.146250 7.206266 7.673083 5.576564 5.545537 8.437434 8.641895 4.526957 4.721463 2.504378 2.289013 3.707986 5.920486 4.834936 0.000000 8.938436 2.454182 5.815697 5.024718 7.351043 7.313095 4.138783 5.097874 4.940983 6.333977 6.429825 6.300446 2.683993 2.160454 3.437464 4.688827 6.365835 6.475261 6.973559 1.094121 3.924124 8.700342 7.353615 2.190426 3.454008 7.497792 5.903717 6.932399 6.993303 4.125517 6.624047 5.320317 7.284768 0.000000 7.965077 5.819102 2.448232 7.315745 10.237284 5.012179 4.939712 6.364771 4.143053 8.755099 9.631105 9.689543 4.685980 3.438165 2.160928 2.680917 5.089211 6.995016 6.461447 3.924135 1.094122 11.677221 10.101426 3.453398 2.189963 10.667030 9.457198 9.128983 9.077413 7.040857 10.430670 8.734044 8.086321 5.017635 0.000000 8.009031 6.718235 10.656597 4.811944 2.131454 9.631702 7.117230 5.860152 8.273126 3.551408 2.824240 2.715555 7.436225 8.863063 9.803793 9.571240 8.377263 6.014553 7.297578 9.463990 11.155272 1.104082 3.406116 10.848188 11.627498 2.203367 3.755440 4.000698 3.170320 5.202419 2.945036 3.762583 5.316793 8.936752 11.903452 0.000000 9.274539 7.047343 11.315243 5.664657 2.174249 10.571573 7.817173 6.757320 9.027363 4.704219 3.695305 2.817505 7.889010 9.200874 10.235717 10.189114 9.310051 7.137862 8.394575 9.606639 11.499283 1.120329 2.794621 10.934884 11.816692 3.393506 4.448578 5.402259 4.366924 5.798968 2.564484 3.717318 6.613522 8.982428 12.308553 1.798261 0.000000 8.136574 7.347801 10.827448 5.555279 2.121131 9.754182 7.549007 6.383754 8.568186 4.522408 4.080712 3.418443 7.932751 9.278609 10.115185 9.822090 8.593609 6.424589 7.553558 9.917856 11.427301 1.104954 2.667639 11.243317 11.941331 3.791084 5.093118 5.166666 3.798905 5.973896 3.728961 4.209108 5.779803 9.469654 12.115828 1.782865 1.800908 0.000000 8.973011 6.002733 9.949862 5.310697 2.182022 9.598410 6.828347 6.151973 7.937665 5.001741 4.328557 2.829507 6.717825 7.791489 8.767362 8.861687 8.412117 6.754620 7.825060 8.105567 9.889095 2.796989 1.119839 9.300568 10.130132 4.710555 4.984220 6.030367 4.617990 5.235698 2.865118 2.888609 6.590777 7.566657 10.683923 3.824646 2.680860 3.109010 0.000000 7.438928 4.806112 8.201968 4.082561 2.121767 7.841604 5.232732 4.654461 6.234194 4.109165 3.960852 2.691165 5.271799 6.338454 7.177010 7.156838 6.689409 5.245486 6.199344 6.851153 8.333489 3.399806 1.104326 8.046713 8.720976 4.629220 4.654445 5.198261 3.665157 4.102704 3.314226 2.288969 5.252977 6.497027 9.061542 4.232850 3.813323 3.659829 1.800492 0.000000 7.809511 6.439003 9.524601 5.210505 2.120920 8.782798 6.608326 5.785591 7.513973 4.782863 4.591882 3.415087 6.873351 8.013156 8.766088 8.565001 7.695288 6.020156 6.962068 8.608222 9.959468 2.673188 1.105328 9.812107 10.434552 4.884604 5.505539 5.740195 4.040509 5.465376 3.912971 3.561407 5.737846 8.263091 10.618561 3.663144 3.123331 2.414408 1.798102 1.787517 0.000000 10.523889 4.881682 6.141014 7.382126 9.734882 8.278820 5.958268 7.188644 6.259176 8.762586 8.951461 8.768511 4.679837 3.444062 3.929470 5.412982 7.675226 8.435384 8.620564 2.173240 3.440569 11.122616 9.560677 1.095651 2.184727 10.024263 8.428324 9.320687 9.365969 6.567392 9.072628 7.745318 9.371319 2.531430 4.361045 11.419616 11.387884 11.836917 9.726155 8.615540 10.400014 0.000000 10.124610 6.146576 4.875388 8.286242 10.963816 7.370854 6.256573 7.678086 5.962042 9.751275 10.290313 10.200044 5.412441 3.930264 3.444000 4.678329 7.182060 8.640804 8.418230 3.440972 2.173314 12.414056 10.744377 2.184901 1.095569 11.372351 9.918976 10.225033 10.222693 7.709872 10.716471 9.166842 9.695076 4.361702 2.530895 12.703807 12.851794 12.989771 11.095379 9.706842 11.421387 2.514091 0.000000 2.636704 7.007983 3.500246 6.204885 8.816214 1.019028 4.588167 4.857555 3.377725 6.974341 8.451745 8.895813 5.887676 6.188672 5.368674 3.886047 2.078550 4.036449 2.657924 7.586509 6.223092 9.899308 9.040677 8.202216 7.604329 9.104537 8.815711 6.965878 6.789851 6.819920 9.981642 8.432819 4.730049 8.290686 5.946651 9.876184 10.906159 9.950061 10.061073 8.326850 9.095068 9.297840 8.350344 0.000000 4.184917 6.277061 1.715649 6.177330 9.060521 1.039484 4.026017 4.822165 2.586561 7.257133 8.603997 8.934906 5.018139 4.923181 3.856017 2.416110 2.043328 4.526203 3.361332 6.241062 4.509952 10.308884 9.159783 6.655395 5.912017 9.418358 8.802005 7.388379 7.250133 6.531378 9.953046 8.281682 5.477216 7.082818 4.144458 10.375264 11.218918 10.490398 10.074575 8.296571 9.367542 7.744015 6.590948 1.820034 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H20BrN3O2</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="0.471087"
                                 y3="4.314614"
                                 z3="-0.004853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.165165"
                                 y3="-2.646452"
                                 z3="-0.794931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.033082"
                                 y3="1.054692"
                                 z3="0.658339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.604986"
                                 y3="-0.78611"
                                 z3="-0.996675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.710235"
                                 y3="-1.660971"
                                 z3="0.926542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.330529"
                                 y3="2.971597"
                                 z3="0.49939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.717512"
                                 y3="-0.32803"
                                 z3="-0.351537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.632781"
                                 y3="0.106736"
                                 z3="-0.627901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.722279"
                                 y3="0.640802"
                                 z3="0.029558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.005675"
                                 y3="-0.446186"
                                 z3="-1.281219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.844292"
                                 y3="-1.72994"
                                 z3="-1.439996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.024418"
                                 y3="-2.48376"
                                 z3="-0.099443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.050411"
                                 y3="-1.749309"
                                 z3="-0.459196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.440767"
                                 y3="-2.176896"
                                 z3="-0.174364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.433216"
                                 y3="-1.225294"
                                 z3="0.199859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.101811"
                                 y3="0.21619"
                                 z3="0.315864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.392957"
                                 y3="2.040866"
                                 z3="0.140703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.945154"
                                 y3="1.508556"
                                 z3="-0.511003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.029543"
                                 y3="2.418893"
                                 z3="-0.143556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.787079"
                                 y3="-3.549608"
                                 z3="-0.27603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.75795"
                                 y3="-1.65902"
                                 z3="0.46711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.162656"
                                 y3="-1.531111"
                                 z3="0.692123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.412085"
                                 y3="-2.096925"
                                 z3="2.306706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.102843"
                                 y3="-3.970892"
                                 z3="-0.009555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.092633"
                                 y3="-3.021728"
                                 z3="0.363593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.829986"
                                 y3="-1.455096"
                                 z3="-1.859848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.368345"
                                 y3="-2.409924"
                                 z3="-2.17483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.072811"
                                 y3="0.172707"
                                 z3="-2.201432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.441443"
                                 y3="0.130497"
                                 z3="-0.439546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.251108"
                                 y3="-1.769333"
                                 z3="-1.059072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.564951"
                                 y3="-3.445908"
                                 z3="-0.290348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.026574"
                                 y3="-2.752396"
                                 z3="0.295464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.960463"
                                 y3="1.853912"
                                 z3="-0.71545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.00358"
                                 y3="-4.256072"
                                 z3="-0.566095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.497608"
                                 y3="-0.904941"
                                 z3="0.752368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.356651"
                                 y3="-1.108669"
                                 z3="-0.309328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.706084"
                                 y3="-2.50814"
                                 z3="0.764507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.598714"
                                 y3="-0.840795"
                                 z3="1.436598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.799013"
                                 y3="-3.12006"
                                 z3="2.546541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.319721"
                                 y3="-2.096622"
                                 z3="2.468804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.86384"
                                 y3="-1.387768"
                                 z3="3.024175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.365803"
                                 y3="-5.031482"
                                 z3="-0.089878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.11649"
                                 y3="-3.352242"
                                 z3="0.570351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.076187"
                                 y3="3.955574"
                                 z3="0.57367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.283303"
                                 y3="2.597669"
                                 z3="0.680845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 Br 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.1261999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1655824 0.1334960 0.0790426</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= 17955 NPrTT= 91095 LenC2= 15146 LenP2D= 46735.</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= 291 RedAO= T EigKep= 1.14D-04 NBF= 291</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291</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= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45.</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">-1062.37523482574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.34276077035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032474055384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.87404803145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.468712738905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.50286616951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.628818138066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.56900659511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066140425596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.59402708965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025020494543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.75000977052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155982680872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.76514056774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015130797219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.76951677745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004376209709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77071522022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001198442766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77103394227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000318722053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77104627817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012335902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105400146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007723293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105492215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000920687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105520354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105524627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105525656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105525764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105525771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.77105525771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1062.77105526</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.048664705345e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.607087746300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.427124646143e+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">IVT=      276655 IEndB=      276655 NGot=   402653184 MDV=   402478142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402478142 LenY=   402393020</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">Fock matrices will be formed incrementally for  20 cycles.</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652439 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.36D+03 3.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 137 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 7.90D+02 5.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.25D+00 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.75D-03 4.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 4.18D-07 4.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.05D-11 4.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.75D-15 9.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 659 with 138 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 298.53 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">381.451 60.018 373.573 -36.119 14.167 140.566</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">859.717 205.883 925.236 -128.504 48.219 237.137</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">PT8787.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T05:08:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.74778 -18.74564 -14.01901 -14.01585 -13.99358 -9.98306 -9.98111 -9.98027 -9.97968 -9.97001 -9.93568 -9.93462 -9.92981 -9.92560 -9.92276 -9.92227 -9.92199 -9.91632 -9.91584 -9.91438 -9.91173 -9.91080 -9.91059 -9.90654 -0.93801 -0.93385 -0.87080 -0.86094 -0.83779 -0.79490 -0.78783 -0.76503 -0.72440 -0.71259 -0.68926 -0.68605 -0.67009 -0.63911 -0.63044 -0.61747 -0.59011 -0.58260 -0.56443 -0.54903 -0.52356 -0.51725 -0.51584 -0.48420 -0.47556 -0.47169 -0.44321 -0.44005 -0.43246 -0.42559 -0.42427 -0.41819 -0.41296 -0.40046 -0.39779 -0.39142 -0.38702 -0.38196 -0.38071 -0.36660 -0.36190 -0.36014 -0.35319 -0.34981 -0.34784 -0.34341 -0.33856 -0.32649 -0.31831 -0.31812 -0.31548 -0.31168 -0.30390 -0.30272 -0.29600 -0.28610 -0.27640 -0.24131 -0.23562 -0.23165 -0.22964 -0.21227 -0.20474 -0.17099 -0.16441</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.12568 -0.07591 -0.06377 -0.05372 -0.02702 0.01102 0.02075 0.02794 0.04385 0.04607 0.06948 0.08059 0.08552 0.09264 0.09751 0.10203 0.10745 0.10835 0.11009 0.11451 0.12651 0.12951 0.13631 0.14272 0.14325 0.15122 0.15439 0.15634 0.16110 0.16582 0.17047 0.17359 0.17654 0.18137 0.19026 0.19128 0.19544 0.20546 0.20647 0.20688 0.21010 0.21551 0.22215 0.22977 0.23333 0.24166 0.25003 0.25272 0.25650 0.26587 0.27152 0.27677 0.28182 0.28419 0.29044 0.29391 0.29852 0.29956 0.30413 0.30550 0.31711 0.31921 0.32324 0.33319 0.34129 0.34645 0.34863 0.35033 0.35201 0.35611 0.35892 0.36136 0.36290 0.36423 0.37149 0.37406 0.37829 0.38137 0.38251 0.39117 0.40319 0.40621 0.40990 0.41179 0.41552 0.42024 0.42389 0.42919 0.43485 0.45003 0.45881 0.46466 0.46785 0.47462 0.47746 0.48230 0.49321 0.49540 0.50289 0.51238 0.52667 0.53700 0.54921 0.55848 0.56607 0.56798 0.57659 0.58634 0.61825 0.62475 0.62752 0.63523 0.64509 0.65645 0.66909 0.67725 0.68326 0.71148 0.72002 0.73669 0.76720 0.77003 0.77684 0.81484 0.82799 0.83544 0.84690 0.85383 0.86201 0.87696 0.89633 0.90103 0.92712 0.92890 0.93692 0.94547 0.95431 0.97412 0.98436 0.98924 1.00540 1.01008 1.02886 1.03878 1.05191 1.05695 1.06314 1.06915 1.07508 1.08525 1.09552 1.11631 1.12679 1.13520 1.14125 1.14448 1.15666 1.16495 1.17266 1.18721 1.21767 1.23762 1.24656 1.24905 1.26888 1.27787 1.31305 1.33158 1.34975 1.36772 1.43074 1.45966 1.47983 1.49632 1.56830 1.67864 1.75382 8.08488 22.23550 22.43984 22.49657 22.50417 22.54199 22.57134 22.57667 22.59079 22.59262 22.61495 22.63905 22.65249 22.65968 22.70199 22.72709 22.73008 22.74746 22.78826 22.80336 31.50214 31.51611 31.55620 41.55138 41.58298</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Br O O N N N C C C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.023105 -0.326872 -0.310725 -0.404301 -0.103049 -0.668686 0.120584 0.260004 0.165557 -0.352267 -0.475565 -0.339477 -0.160380 0.296769 0.274860 -0.160210 0.491976 -0.319178 -0.555349 -0.392796 -0.389102 -0.617648 -0.610198 -0.230871 -0.231870 0.212076 0.219104 0.219994 0.246333 0.379833 0.196032 0.226208 0.273051 0.291307 0.292190 0.222635 0.191446 0.225687 0.190396 0.233382 0.220224 0.234373 0.234980 0.317189 0.389248</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br O O N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.023105 -0.326872 -0.310725 -0.024469 -0.103049 0.037751 0.120584 0.260004 0.165557 0.114060 -0.044385 0.082763 -0.160380 0.296769 0.274860 -0.160210 0.491976 -0.046127 -0.555349 -0.101488 -0.096912 0.022121 0.033804 0.003501 0.003111</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">1.34714958e+00 -1.52138181e-01 -3.98273318e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.81450845e+02 6.00175473e+01 3.73573129e+02 -3.61194690e+01 1.41671755e+01 1.40566179e+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">-1.6552 -0.0006 -0.0005 -0.0005 2.8157 5.7490 15.9651 21.6049 36.1840</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">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|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="129">15.5520 21.3765 36.1752 47.9302 58.4537 82.8487 102.5160 106.6892 127.3969 148.6877 149.7924 185.0772 197.1309 212.8909 221.0976 228.1278 238.4393 262.4912 270.6366 299.8794 320.8828 342.2063 364.4184 382.1530 389.9042 397.8826 410.7357 425.0985 426.4992 437.4194 450.9245 478.0518 499.3003 512.7646 520.1756 540.2621 568.3215 616.6566 647.0046 653.0763 670.8004 707.0811 725.2022 736.8269 741.2946 773.0884 805.3631 830.4808 843.5245 855.6622 857.9699 866.5168 871.8859 882.2057 890.7079 930.8722 942.6922 981.0315 995.5953 1008.2884 1011.9887 1024.8154 1036.0771 1046.0459 1069.2926 1081.9582 1086.8503 1095.7032 1106.3078 1134.4002 1138.5630 1167.2370 1172.1802 1180.5620 1214.9504 1246.0999 1257.1641 1265.6193 1272.3345 1289.0110 1298.2083 1316.6201 1346.7562 1347.6962 1356.4734 1370.6885 1372.8484 1374.5984 1404.7421 1409.5466 1420.5277 1441.3890 1451.0749 1459.3844 1460.9968 1463.5693 1469.9691 1471.0117 1476.1096 1477.5593 1479.0362 1486.7436 1503.2260 1530.6169 1554.0409 1572.0825 1593.3783 1608.9193 1628.2099 2850.6540 2852.0596 2868.8309 2940.5014 2986.7156 3002.4517 3018.9964 3022.9492 3026.5346 3053.2595 3077.1209 3080.8485 3098.0905 3131.2474 3149.1290 3163.8295 3170.9782 3182.4263 3194.3922 3595.0354</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.5140 4.6755 8.5618 2.8907 4.3883 3.5968 4.5110 7.7649 6.8554 3.7377 5.1189 4.2310 2.8720 13.1981 1.4096 2.6211 1.3011 4.5723 4.5567 3.2257 2.8243 3.5255 3.4130 6.5468 2.3331 6.3588 2.1347 3.9098 5.4012 4.9690 12.3288 3.9274 2.7920 5.7751 3.6714 1.3556 4.8383 4.7930 5.9160 6.4503 5.4848 6.5658 2.7547 2.3893 4.1849 6.8434 1.8080 1.9423 1.2553 1.9077 1.3860 1.4932 5.0169 5.2092 2.6163 1.9028 2.8287 2.4414 1.3872 2.5701 1.3568 2.3557 1.5336 2.0235 1.7933 1.7963 2.1643 1.6394 2.4530 1.9299 1.6441 1.3462 1.6222 2.0257 1.2467 1.6023 2.1150 2.2535 1.8513 1.5757 1.4107 2.9076 2.4417 1.8053 1.5869 2.1248 1.9717 4.5042 9.0107 3.5608 1.1413 1.1576 2.9593 1.1487 3.0446 1.0552 1.1382 1.3408 2.3065 1.0676 1.0738 1.0559 5.8691 6.6040 2.4568 1.7394 3.8742 6.4811 6.6434 1.0569 1.0667 1.0609 1.0588 1.0775 1.0861 1.0733 1.0766 1.0853 1.0987 1.1008 1.1006 1.0830 1.0862 1.0909 1.0942 1.0992 1.0914 1.0656 1.0876</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0006 0.0013 0.0066 0.0039 0.0088 0.0145 0.0279 0.0521 0.0656 0.0487 0.0677 0.0854 0.0658 0.3524 0.0406 0.0804 0.0436 0.1856 0.1966 0.1709 0.1713 0.2432 0.2670 0.5633 0.2090 0.5931 0.2122 0.4163 0.5789 0.5602 1.4770 0.5288 0.4101 0.8946 0.5853 0.2331 0.9207 1.0739 1.4591 1.6209 1.4541 1.9341 0.8536 0.7643 1.3549 2.4098 0.6909 0.7893 0.5262 0.8229 0.6011 0.6606 2.2470 2.3887 1.2230 0.9714 1.4811 1.3844 0.8101 1.5395 0.8187 1.4577 0.9700 1.3045 1.2081 1.2389 1.5063 1.1596 1.7689 1.4632 1.2557 1.0806 1.3132 1.6634 1.0842 1.4659 1.9694 2.1267 1.7658 1.5425 1.4008 2.9696 2.6093 1.9319 1.7204 2.3521 2.1894 5.0144 10.4761 4.1683 1.3569 1.4170 3.6713 1.4415 3.8289 1.3317 1.4490 1.7094 2.9610 1.3733 1.3840 1.3751 7.8140 9.1158 3.4958 2.5329 5.7952 9.8848 10.3767 5.0603 5.1123 5.1445 5.3940 5.6633 5.7686 5.7634 5.7963 5.8574 6.0346 6.1409 6.1549 6.1246 6.2750 6.3743 6.4531 6.5117 6.5125 6.4062 8.2814</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.0445 0.0884 0.5674 0.8697 1.2038 0.3429 0.2683 3.4571 0.3742 1.4853 0.0721 0.3214 3.9426 0.7119 0.2654 0.1866 2.3504 1.1462 0.2595 0.4266 15.9342 7.3837 2.7237 3.6739 1.7014 1.2897 1.3763 3.1845 16.9388 2.8394 1.7251 23.4650 10.3069 6.6362 5.0437 122.5692 8.8479 11.6614 11.7449 13.7483 0.7798 3.7494 8.5163 47.3361 12.0103 23.3941 56.9872 11.2313 107.3289 26.6148 95.6602 6.8494 3.2946 24.6296 2.1908 0.0418 4.3845 32.8882 5.4014 51.9004 0.0068 62.6896 12.4475 60.3912 8.6204 9.6626 7.6642 8.0643 15.5683 5.8254 8.7672 6.8159 4.0254 8.1126 25.4207 0.3821 6.4875 3.2069 24.4085 88.5967 84.4330 437.1214 97.0795 92.3203 0.8720 16.0975 34.1897 8.4861 11.6222 86.3814 3.7857 7.4553 5.4677 0.4600 13.5995 10.3676 7.7081 80.9500 23.8524 20.2624 32.2652 11.2302 0.6247 517.4090 63.9154 213.4514 76.4052 2.4081 58.7615 76.4987 46.4836 302.9096 59.3204 6.4355 52.7538 35.1290 34.3331 16.6181 57.2913 26.6336 51.4524 18.6006 4.9249 17.3926 1.9733 34.7169 0.6747 40.5291 104.0632</array>
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                  <atom elementType="H"
                        id="a45"
                        x3="-3.083288"
                        y3="-3.077518"
                        z3="-0.951718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.1261999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20BrN3O2/c1-23(2)9-5-8-22-14-10-13(20)17(21)16-15(14)18(24)11-6-3-4-7-12(11)19(16)25/h3-4,6-7,10,22H,5,8-9,21H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,25,11,20,21,10,12,18,14,15,19,8,7,9,17,13,16,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45BrO1O1NNNC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s10;s5s11;s2s7;s13;s14;s3s9s15;s6s9;s8;s1s17s18;s14;s15;s5;s5;s20;s21s24;s11;s11;s10;s10;s4;s12;s12;s18;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
