<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259240</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.98763"
                        y3="3.0590"
                        z3="-0.26363"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.84809"
                        y3="-2.71343"
                        z3="-0.65623"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.04805"
                        y3="-2.06149"
                        z3="0.44872"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.80619"
                        y3="0.20026"
                        z3="0.0113"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.92453"
                        y3="-1.68446"
                        z3="0.3203"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18377"
                        y3="-0.6406"
                        z3="0.17056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.18979"
                        y3="-0.84264"
                        z3="0.2006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38931"
                        y3="0.66169"
                        z3="0.03316"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85442"
                        y3="0.53688"
                        z3="0.05121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54621"
                        y3="-0.83944"
                        z3="0.16858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.42445"
                        y3="1.77576"
                        z3="-0.09777"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.50822"
                        y3="-1.25325"
                        z3="0.22892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84866"
                        y3="1.49657"
                        z3="-0.05854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.38791"
                        y3="0.29527"
                        z3="0.03051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.81099"
                        y3="1.5729"
                        z3="-0.09563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.51664"
                        y3="-0.27507"
                        z3="0.11239"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19144"
                        y3="1.07295"
                        z3="-0.02562"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.55379"
                        y3="-0.98333"
                        z3="0.22508"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.85981"
                        y3="-2.24277"
                        z3="1.28245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.97573"
                        y3="-1.84553"
                        z3="0.26954"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.0048"
                        y3="2.77678"
                        z3="-0.19844"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.76648"
                        y3="-2.30598"
                        z3="0.33458"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.60631"
                        y3="2.55038"
                        z3="-0.16795"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.56104"
                        y3="-0.58322"
                        z3="0.13242"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.98416"
                        y3="1.81584"
                        z3="-0.11073"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.90597"
                        y3="-2.33804"
                        z3="-1.56346"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.33541"
                        y3="1.06353"
                        z3="-0.16854"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.64235"
                        y3="-0.80925"
                        z3="0.16573"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H10BrNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.0592999999998</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/C14H10BrNO2/c15-12-5-10-8-3-1-2-4-9(8)14(18)11(10)6-13(12)16-7-17/h1-7,14,16,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,12,11,10,18,9,7,8,6,15,14,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s12;s13s16;s3s4;s5;s10;s11;s12;s13;s16;s17;s2;s4;s18;/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-18600.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=000259240.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259240</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 5 26 18 14 18 27 6 7 19 8 10 9 12 9 11 13 14 20 15 21 16 22 17 23 15 17 24 25 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9029 1.4206 0.9835 1.2117 1.4216 1.4162 1.0284 1.5298 1.5244 1.1143 1.4294 1.3769 1.4275 1.3812 1.4705 1.3858 1.3862 1.4195 1.0986 1.4013 1.0901 1.4097 1.0891 1.4084 1.0868 1.4075 1.3935 1.0891 1.0897 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 14 14 18 2 2 2 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 1 1 11 12 12 17 13 13 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">26 18 27 27 6 7 19 7 19 19 8 10 10 9 12 12 9 11 11 8 13 13 14 20 20 15 21 21 16 22 22 17 23 23 10 15 15 11 14 14 17 24 24 16 25 25 4 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">110.7593 125.4858 117.3651 117.1485 112.8273 112.9958 103.1499 102.5219 112.6013 113.1219 109.9136 128.204 121.8806 110.2959 128.7931 120.9098 108.7195 120.402 130.8766 108.5041 120.5845 130.9094 118.1267 121.2655 120.6078 117.6778 121.3921 120.9301 118.3503 121.0449 120.6044 118.2772 121.2858 120.437 122.6461 117.9302 119.4237 119.9093 117.6032 122.4873 120.8281 119.2174 119.9545 121.0481 119.1226 119.8293 123.4485 124.1788 112.3727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">26 26 26 18 18 27 27 14 14 27 27 2 2 7 7 19 19 2 2 6 6 19 19 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 4 4 10 10 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">5 5 5 14 14 14 14 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">6 7 19 10 15 10 15 3 28 3 28 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 20 14 20 8 13 8 13 16 22 16 22 7 13 7 13 15 21 15 21 17 23 17 23 4 15 4 15 1 14 1 14 17 24 17 24 16 25 16 25 1 11 1 11 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-58.8679 56.8652 179.3601 -5.1128 174.9876 175.1856 -4.714 0.1602 -179.77 179.8624 -0.0679 123.893 -56.5924 2.0445 -178.4409 -119.8378 59.6768 -123.7644 56.6322 -2.0308 178.3658 119.4961 -60.1073 -1.3688 179.0692 179.0804 -0.4816 -179.1981 0.8665 0.2645 -179.671 1.3219 -179.1411 -179.0384 0.4986 179.2949 -0.9408 -0.2715 179.4928 0.0342 -179.4385 179.5345 0.0619 0.2733 -179.6838 -179.1781 0.8648 -0.3253 179.7072 179.0937 -0.8738 -179.7643 0.1338 0.1716 -179.9302 -179.7258 0.1274 0.2315 -179.9153 -0.1093 179.9654 -179.8746 0.2 -0.0542 179.9972 179.9136 -0.035 -0.5786 179.565 179.5185 -0.3379 0.2775 -179.7743 -179.7978 0.1505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8128 NPrTT= 41721 LenC2= 7373 LenP2D= 24746.</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= 201 RedAO= T EigKep= 2.53D-04 NBF= 201</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201</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 8 out of a maximum of 164</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="78">0.00569 0.00764 0.01257 0.01407 0.01452 0.01459 0.01479 0.01562 0.01696 0.01761 0.01827 0.01990 0.02031 0.02032 0.02077 0.02082 0.02128 0.02136 0.02169 0.02181 0.02192 0.02200 0.05315 0.06847 0.07019 0.07403 0.13897 0.14148 0.15984 0.16000 0.16000 0.16000 0.16001 0.16007 0.16156 0.16383 0.18508 0.22000 0.22257 0.22534 0.22763 0.23367 0.23736 0.24311 0.24578 0.24992 0.25094 0.27485 0.28474 0.29270 0.32137 0.33198 0.33840 0.34508 0.34787 0.34850 0.34914 0.34923 0.35178 0.35718 0.36412 0.37935 0.39480 0.41378 0.41483 0.42574 0.43028 0.43563 0.45206 0.45603 0.46968 0.46995 0.47711 0.48837 0.50159 0.50800 0.54256 0.88500</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.57267762D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00061263 0.00000046</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">3.73326 2.78449 1.87444 2.37969 2.67702 2.63151 1.93987 2.89553 2.89418 2.08944 2.69281 2.64190 2.69660 2.65179 2.79370 2.66377 2.66560 2.70051 2.06396 2.65959 2.06633 2.68189 2.06978 2.67591 2.07079 2.69805 2.67803 2.07031 2.07057 2.10441 1.89325 2.24617 2.01139 2.02561 2.00667 2.00399 1.78928 1.78664 1.93841 1.94429 1.91984 2.23530 2.12799 1.92656 2.24642 2.11018 1.90152 2.09343 2.28811 1.88871 2.10331 2.29105 2.07675 2.13148 2.07493 2.06058 2.12572 2.09689 2.07088 2.10353 2.10875 2.06933 2.11622 2.09764 2.13541 2.08359 2.06418 2.05199 2.08780 2.14339 2.10379 2.09168 2.08772 2.10882 2.08845 2.08591 2.20798 2.14073 1.93448 -1.02713 1.03943 -3.13256 -0.01015 3.12835 3.13730 -0.00739 0.00289 -3.13879 3.13859 -0.00309 2.23427 -0.91871 0.04941 -3.10357 -2.02743 1.10278 -2.23562 0.91317 -0.04901 3.09978 2.02369 -1.11071 -0.03330 3.12310 3.11885 -0.00793 -3.12743 0.02046 0.00155 -3.13374 0.03177 -3.12421 -3.11636 0.01084 3.13080 -0.01852 -0.00293 3.13092 0.00101 -3.12409 3.12557 0.00047 0.00682 -3.13618 -3.11618 0.02400 -0.00887 3.13566 3.11454 -0.02411 -3.13919 0.00546 -0.00369 3.14096 3.13998 0.00032 -0.00022 -3.13988 -0.00663 3.13760 -3.14047 0.00376 -0.00068 -3.13936 3.13801 -0.00068 -0.00159 3.13803 3.13704 -0.00653 0.00854 -3.13595 -3.13568 0.00301</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">-0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">-0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00008 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00004 0.00007 0.00005 0.00004 0.00002 -0.00001 -0.00006 -0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00008 0.00001 0.00007 0.00091 0.00098 0.00095 0.00161 0.00155 0.00101 0.00094 -0.00053 -0.00040 0.00008 0.00021 0.00032 0.00021 0.00025 0.00014 0.00034 0.00023 -0.00034 -0.00025 -0.00026 -0.00017 -0.00036 -0.00027 -0.00016 -0.00013 -0.00005 -0.00003 0.00011 0.00027 -0.00001 0.00015 0.00018 0.00012 0.00009 0.00003 -0.00012 -0.00010 -0.00002 0.00000 -0.00001 0.00006 -0.00004 0.00003 0.00009 -0.00001 0.00012 0.00002 -0.00002 0.00004 -0.00010 -0.00004 -0.00007 -0.00001 -0.00023 -0.00016 0.00001 -0.00011 0.00010 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00013 -0.00005 0.00007 0.00002 -0.00003 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">-0.00004 -0.00007 0.00001 0.00000 -0.00009 0.00008 0.00002 0.00007 0.00010 -0.00003 -0.00006 0.00005 -0.00005 0.00000 0.00004 0.00005 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00007 -0.00004 0.00007 0.00008 -0.00016 0.00009 0.00009 0.00006 -0.00005 -0.00007 -0.00013 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00006 -0.00009 0.00000 0.00007 -0.00007 0.00002 0.00002 -0.00004 -0.00007 0.00003 0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00005 0.00007 -0.00001 -0.00005 0.00006 0.00005 0.00002 -0.00007 0.00077 0.00084 0.00076 0.00016 0.00002 0.00019 0.00006 0.00005 -0.00002 0.00001 -0.00006 -0.00010 0.00002 -0.00022 -0.00011 -0.00002 0.00010 0.00011 0.00002 0.00024 0.00014 0.00007 -0.00002 0.00014 0.00011 0.00003 0.00001 -0.00016 -0.00009 -0.00003 0.00004 -0.00017 -0.00010 -0.00008 -0.00002 0.00012 0.00001 0.00001 -0.00010 0.00002 -0.00006 0.00004 -0.00003 -0.00001 -0.00003 -0.00004 -0.00005 0.00001 -0.00003 0.00009 0.00005 -0.00007 0.00007 -0.00014 0.00000 -0.00001 0.00005 0.00000 0.00006 0.00000 -0.00002 0.00011 0.00009 0.00000 -0.00002 0.00004 0.00002 0.00011 0.00005 -0.00001 -0.00008 0.00000 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">-0.00007 -0.00011 0.00002 0.00002 -0.00008 0.00001 0.00002 0.00005 0.00009 -0.00003 -0.00004 0.00005 -0.00007 0.00001 0.00001 0.00004 0.00000 -0.00007 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00010 -0.00004 0.00005 0.00004 -0.00009 0.00014 0.00012 0.00008 -0.00006 -0.00013 -0.00018 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00007 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00168 0.00181 0.00171 0.00177 0.00157 0.00120 0.00100 -0.00048 -0.00042 0.00009 0.00015 0.00022 0.00023 0.00002 0.00003 0.00033 0.00033 -0.00023 -0.00023 -0.00002 -0.00002 -0.00028 -0.00029 -0.00002 -0.00002 -0.00003 -0.00003 -0.00005 0.00018 -0.00004 0.00019 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00010 -0.00001 -0.00010 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00003 0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00014 0.00006 -0.00036 -0.00017 0.00000 -0.00007 0.00010 0.00004 -0.00001 -0.00002 0.00009 0.00007 -0.00001 0.00002 -0.00002 0.00000 0.00012 0.00019 -0.00007 0.00000 0.00001 -0.00001 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">3.73319 2.78438 1.87446 2.37970 2.67695 2.63152 1.93989 2.89559 2.89427 2.08941 2.69276 2.64195 2.69654 2.65180 2.79371 2.66381 2.66561 2.70043 2.06400 2.65957 2.06635 2.68187 2.06979 2.67589 2.07080 2.69800 2.67805 2.07031 2.07058 2.10451 1.89321 2.24622 2.01144 2.02552 2.00681 2.00412 1.78936 1.78658 1.93828 1.94411 1.91986 2.23528 2.12799 1.92658 2.24638 2.11020 1.90153 2.09341 2.28813 1.88873 2.10330 2.29104 2.07676 2.13155 2.07486 2.06059 2.12577 2.09683 2.07088 2.10357 2.10871 2.06933 2.11624 2.09762 2.13534 2.08365 2.06420 2.05198 2.08781 2.14339 2.10377 2.09165 2.08776 2.10882 2.08842 2.08594 2.20796 2.14075 1.93448 -1.02546 1.04124 -3.13085 -0.00838 3.12993 3.13850 -0.00638 0.00241 -3.13921 3.13868 -0.00294 2.23449 -0.91849 0.04944 -3.10354 -2.02710 1.10311 -2.23585 0.91293 -0.04903 3.09975 2.02341 -1.11100 -0.03333 3.12308 3.11883 -0.00795 -3.12748 0.02064 0.00151 -3.13355 0.03178 -3.12420 -3.11635 0.01086 3.13080 -0.01862 -0.00294 3.13082 0.00102 -3.12409 3.12558 0.00047 0.00690 -3.13621 -3.11610 0.02397 -0.00888 3.13567 3.11454 -0.02410 -3.13933 0.00552 -0.00405 3.14080 3.13998 0.00026 -0.00012 -3.13984 -0.00664 3.13758 -3.14038 0.00384 -0.00068 -3.13935 3.13799 -0.00067 -0.00146 3.13822 3.13697 -0.00653 0.00856 -3.13596 -3.13566 0.00301</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000046 0.000011 0.004653 0.000613</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">-7.689316e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 5 26 18 14 18 27 6 7 19 8 10 9 12 9 11 13 14 20 15 21 16 22 17 23 15 17 24 25 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9756 1.4735 0.9919 1.2593 1.4166 1.3925 1.0265 1.5323 1.5315 1.1057 1.425 1.398 1.427 1.4033 1.4784 1.4096 1.4106 1.429 1.0922 1.4074 1.0935 1.4192 1.0953 1.416 1.0958 1.4277 1.4172 1.0956 1.0957 1.1136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 14 14 18 2 2 2 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 1 1 11 12 12 17 13 13 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">26 18 27 27 6 7 19 7 19 19 8 10 10 9 12 12 9 11 11 8 13 13 14 20 20 15 21 21 16 22 22 17 23 23 10 15 15 11 14 14 17 24 24 16 25 25 4 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.4752 128.6962 115.2444 116.0587 114.9736 114.8204 102.5181 102.3668 111.0627 111.3996 109.9985 128.0734 121.9248 110.384 128.7102 120.9046 108.9492 119.9449 131.099 108.2154 120.5108 131.2674 118.9893 122.125 118.8848 118.0624 121.7945 120.143 118.6527 120.5231 120.8226 118.5636 121.2502 120.1859 122.3499 119.381 118.2689 117.5704 119.622 122.8074 120.5381 119.8443 119.6175 120.8263 119.6595 119.514 126.508 122.6546 110.8374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">26 26 26 18 18 27 27 14 14 27 27 2 2 7 7 19 19 2 2 6 6 19 19 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 4 4 10 10 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">5 5 5 14 14 14 14 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">6 7 19 10 15 10 15 3 28 3 28 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 20 14 20 8 13 8 13 16 22 16 22 7 13 7 13 15 21 15 21 17 23 17 23 4 15 4 15 1 14 1 14 17 24 17 24 16 25 16 25 1 11 1 11 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-58.8505 59.5551 -179.4822 -0.5813 179.2415 179.7541 -0.4232 0.1658 -179.8394 179.8281 -0.1771 128.0141 -52.6385 2.8311 -177.8214 -116.1631 63.1844 -128.0915 52.3205 -2.8078 177.6042 115.949 -63.639 -1.9081 178.9405 178.6971 -0.4542 -179.1885 1.1722 0.089 -179.5502 1.8204 -179.004 -178.5543 0.6212 179.3817 -1.0614 -0.1681 179.3888 0.058 -178.997 179.0821 0.0271 0.3908 -179.6901 -178.544 1.3751 -0.508 179.6603 178.4501 -1.3816 -179.8624 0.3129 -0.2114 179.964 179.9077 0.0185 -0.0128 -179.9019 -0.38 179.7712 -179.9355 0.2157 -0.0389 -179.8723 179.7947 -0.0388 -0.091 179.7959 179.739 -0.3741 0.4894 -179.6769 -179.6614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.987626"
                                 y3="3.058996"
                                 z3="-0.263626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.848086"
                                 y3="-2.713428"
                                 z3="-0.656227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.048045"
                                 y3="-2.06149"
                                 z3="0.448716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.806193"
                                 y3="0.20026"
                                 z3="0.011301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.924531"
                                 y3="-1.684459"
                                 z3="0.320295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.183773"
                                 y3="-0.640599"
                                 z3="0.170564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.189791"
                                 y3="-0.842644"
                                 z3="0.200604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.389312"
                                 y3="0.661688"
                                 z3="0.033157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.854416"
                                 y3="0.536876"
                                 z3="0.051209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.546205"
                                 y3="-0.839444"
                                 z3="0.168577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.424446"
                                 y3="1.775758"
                                 z3="-0.097769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.508218"
                                 y3="-1.253246"
                                 z3="0.228921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.84866"
                                 y3="1.496569"
                                 z3="-0.058539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.387912"
                                 y3="0.295274"
                                 z3="0.030509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.810985"
                                 y3="1.572904"
                                 z3="-0.09563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.516643"
                                 y3="-0.275067"
                                 z3="0.11239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.19144"
                                 y3="1.072953"
                                 z3="-0.025624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.553792"
                                 y3="-0.983327"
                                 z3="0.225082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.859814"
                                 y3="-2.242771"
                                 z3="1.282451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.975726"
                                 y3="-1.845527"
                                 z3="0.269541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.004795"
                                 y3="2.776776"
                                 z3="-0.198436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.766477"
                                 y3="-2.305982"
                                 z3="0.334584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.606305"
                                 y3="2.550379"
                                 z3="-0.167952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.561043"
                                 y3="-0.583224"
                                 z3="0.132415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.98416"
                                 y3="1.815838"
                                 z3="-0.110733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.905967"
                                 y3="-2.338039"
                                 z3="-1.56346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.335414"
                                 y3="1.063526"
                                 z3="-0.168544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.64235"
                                 y3="-0.80925"
                                 z3="0.165726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0592999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10BrNO2/c15-12-5-10-8-3-1-2-4-9(8)14(18)11(10)6-13(12)16-7-17/h1-7,14,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,12,11,10,18,9,7,8,6,15,14,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s12;s13s16;s3s4;s5;s10;s11;s12;s13;s16;s17;s2;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5409808 0.1996907 0.1474960</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                               id="mol.l202.orient"
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                                 id="a8"
                                 x3="-0.397504"
                                 y3="0.663846"
                                 z3="0.054779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.87109"
                                 y3="0.545367"
                                 z3="0.062409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.554819"
                                 y3="-0.840515"
                                 z3="0.186316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.440945"
                                 y3="1.789498"
                                 z3="-0.075248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.546303"
                                 y3="-1.252932"
                                 z3="0.21124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.883484"
                                 y3="1.520158"
                                 z3="-0.058295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.421849"
                                 y3="0.286979"
                                 z3="0.047781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.832912"
                                 y3="1.581669"
                                 z3="-0.076258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.565859"
                                 y3="-0.274418"
                                 z3="0.080351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.234953"
                                 y3="1.097593"
                                 z3="-0.047743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.605198"
                                 y3="-0.991445"
                                 z3="0.15367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.886965"
                                 y3="-2.174875"
                                 z3="1.327515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.994615"
                                 y3="-1.83573"
                                 z3="0.281344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.036658"
                                 y3="2.800597"
                                 z3="-0.174642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.796729"
                                 y3="-2.314665"
                                 z3="0.309478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.639453"
                                 y3="2.583479"
                                 z3="-0.161268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.617972"
                                 y3="-0.579893"
                                 z3="0.080584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.035745"
                                 y3="1.839431"
                                 z3="-0.142442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.880813"
                                 y3="-2.470123"
                                 z3="-1.51933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.349833"
                                 y3="1.041083"
                                 z3="-0.075401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.690702"
                                 y3="-0.747571"
                                 z3="0.105492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0592999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10BrNO2/c15-12-5-10-8-3-1-2-4-9(8)14(18)11(10)6-13(12)16-7-17/h1-7,14,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,12,11,10,18,9,7,8,6,15,14,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s12;s13s16;s3s4;s5;s10;s11;s12;s13;s16;s17;s2;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.124556 0.000000 5.494960 5.149350 0.000000 3.136633 5.586903 2.368855 0.000000 6.272767 1.473489 5.140031 5.123221 0.000000 4.758495 2.534840 4.291131 3.749748 1.532250 0.000000 6.579945 2.532069 6.524057 6.123534 1.531533 2.387166 0.000000 4.228497 3.571942 5.386821 4.260123 2.423173 1.424971 2.353870 0.000000 5.537176 3.576615 6.634443 5.716884 2.429878 2.363105 1.426980 1.478362 0.000000 4.283581 3.210981 2.942519 2.493085 2.635199 1.398032 3.761795 2.468191 3.697686 0.000000 2.908148 4.814641 5.456039 3.764100 3.757430 2.454148 3.738107 1.409608 2.629128 2.868117 0.000000 7.909258 3.219315 7.779500 7.515430 2.646285 3.769172 1.403267 3.689642 2.462188 5.117828 5.023605 0.000000 6.108036 4.821828 7.975027 6.853031 3.767061 3.747445 2.463709 2.631759 1.410577 5.033006 3.335365 2.863914 0.000000 2.954585 4.557633 3.028826 1.416620 3.904745 2.435810 4.765204 2.844438 4.300733 1.429047 2.489313 6.165783 5.447802 0.000000 1.975554 5.180862 4.438389 2.455581 4.300734 2.783015 4.715469 2.415434 3.848738 2.452194 1.407397 6.087165 4.716831 1.427745 0.000000 8.314429 4.553048 8.949836 8.410053 3.899604 4.752727 2.427577 4.272725 2.816762 6.147715 5.417753 1.419196 2.463759 7.010299 6.664372 0.000000 7.523177 5.205028 9.031665 8.122329 4.329031 4.741299 2.812164 3.863245 2.430007 6.110033 4.726892 2.462982 1.416029 6.706656 6.087210 1.417153 0.000000 4.480739 5.802429 1.259275 1.392537 5.589051 4.447702 6.814120 5.270369 6.656759 3.054285 5.012689 8.155898 7.901484 2.532310 3.789374 9.199337 9.085864 0.000000 6.793200 2.024837 5.169242 5.422779 1.105685 2.188167 2.191774 3.149248 3.157327 3.007518 4.409914 3.027892 4.422649 4.318181 4.845610 4.324514 4.879488 5.739536 0.000000 5.132414 3.134929 2.209263 2.725281 2.937300 2.184342 4.319935 3.467196 4.545463 1.092202 3.960218 5.571925 5.930699 2.177837 3.439862 6.746697 6.893490 2.746682 3.084314 0.000000 2.981746 5.705255 6.485548 4.628330 4.615139 3.457935 4.288287 2.192450 2.963403 3.961414 1.093457 5.423801 3.190657 3.472302 2.173014 5.541110 4.600324 5.946338 5.278719 5.053420 0.000000 8.747263 3.121576 7.976860 8.025863 2.928230 4.310916 2.174858 4.526713 3.456719 5.552238 5.911856 1.095281 3.959184 6.745942 6.857336 2.192411 3.458779 8.506912 3.085882 5.811182 6.410548 0.000000 5.664961 5.707753 8.322904 6.913484 4.618636 4.288146 3.464326 2.959393 2.189592 5.425538 3.182241 3.959696 1.095813 5.561869 4.583982 3.454996 2.183200 8.084815 5.284848 6.418715 2.684937 5.054968 0.000000 9.399047 5.309674 9.926924 9.479869 4.814710 5.791138 3.422707 5.366641 3.912245 7.178303 6.507593 2.182169 3.450640 8.086486 7.759678 1.095561 2.177882 10.231711 5.145992 7.718090 6.593003 2.525619 4.351665 0.000000 8.140216 6.278663 10.057665 9.027678 5.423773 5.775343 3.907786 4.788965 3.425143 7.122200 5.477330 3.450542 2.177440 7.619843 6.873810 2.176876 1.095701 10.052330 5.957164 7.944330 5.162766 4.358430 2.509219 2.498371 0.000000 6.956740 0.991912 5.384656 5.617151 2.020244 2.718535 2.720377 3.540221 3.546227 3.390745 4.687940 3.403125 4.697622 4.578758 5.085644 4.578172 5.113162 5.922984 2.862121 3.451517 5.516378 3.445471 5.520511 5.345406 6.142600 0.000000 2.529885 6.497775 3.234759 1.026535 5.961850 4.509539 6.825399 4.764080 6.242164 3.379498 3.979891 8.227614 7.249185 2.073878 2.574321 9.013566 8.585016 2.061275 6.303539 3.735020 4.659315 8.819050 7.157966 10.099951 9.419710 6.463216 0.000000 4.769191 6.897368 2.083077 2.069424 6.698228 5.520569 7.898714 6.249873 7.671652 4.137716 5.833467 9.251424 8.870518 3.429143 4.510093 10.267500 10.096868 1.113604 6.840777 3.856951 6.681032 9.618146 8.975441 11.309944 11.036789 6.985130 2.242752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5101199 0.1955707 0.1426901</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= 195 196 196 196 196 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8128 NPrTT= 41721 LenC2= 7348 LenP2D= 24587.</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= 201 RedAO= T EigKep= 2.75D-04 NBF= 201</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201</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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28.</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">-756.824202541364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-756.751528549738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072673991626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.007519135508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255990585770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.014570797160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007051661652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.090522740395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075951943234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.109925345176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019402604781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110638109526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000712764350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110847727388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209617862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110864205572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016478184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110865575325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001369754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110865652066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110865674390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110865676204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110865676447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110865676463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.110865676441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-757.110865676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.453893453509e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.112708449414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.433740532496e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=210338775.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      142221 IEndB=      142221 NGot=   939524096 MDV=   733306425</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   733306425 LenY=   733265583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20301 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.06766835e-01 1.32454541e+00 -3.66010830e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010045116 0.026349002 -0.003000342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002172125 -0.031616519 -0.015674533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018478106 -0.065571746 0.013353059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009038651 -0.014173039 0.001246680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443348 0.012557247 0.013289556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017451712 0.008730417 0.004971184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014370685 0.007381035 0.005025752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007394838 -0.016227802 0.002510352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009711790 -0.010889705 0.001821089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008544976 -0.013288903 0.001152835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003389919 0.012029235 -0.001832331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007970037 -0.007410274 0.000754433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006260520 0.008794559 -0.001290132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018507127 -0.005332106 -0.000509345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008997887 -0.004042710 0.000642990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009685680 -0.010267619 0.000323018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002807177 0.014385651 -0.001378888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007877560 0.065270179 -0.013052519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000578097 0.005688408 -0.003040403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001004730 0.006514338 -0.000375269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000423377 0.003000055 -0.000303067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000736242 -0.004113153 0.000591439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000671050 0.006053822 -0.000661685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004577970 -0.000536465 -0.000012509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003492447 0.002398248 -0.000243013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270772 0.003042177 -0.004667916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002472224 -0.002401916 0.001218722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005982716 0.003677585 -0.000859158</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065571746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013378927</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">-757.123609820829</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633726019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023905191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633619458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633844357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633885873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633899510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633899765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633899815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123633899797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-757.123633900</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.446218490893e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.081615110555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.418545918598e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=210338775.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      142221 IEndB=      142221 NGot=   939524096 MDV=   733306425</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   733306425 LenY=   733265583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20301 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="201">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="201">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="201">-18.769450 -18.758870 -14.062827 -10.016332 -9.983818 -9.981873 -9.969488 -9.935509 -9.933490 -9.928242 -9.927115 -9.922789 -9.920581 -9.919787 -9.919203 -9.917716 -9.917225 -0.967861 -0.936554 -0.887599 -0.823496 -0.796151 -0.769890 -0.732746 -0.710342 -0.687391 -0.672436 -0.629244 -0.615451 -0.572154 -0.561735 -0.539019 -0.531184 -0.508657 -0.481652 -0.464041 -0.449506 -0.433053 -0.424019 -0.415607 -0.407725 -0.402216 -0.398888 -0.396127 -0.384737 -0.368878 -0.355658 -0.352548 -0.345980 -0.336785 -0.319863 -0.315363 -0.298784 -0.291955 -0.284378 -0.282174 -0.249517 -0.243490 -0.237843 -0.225323 -0.221773 -0.200607 -0.087087 -0.071598 -0.069840 -0.048581 -0.042278 -0.003473 0.017903 0.037798 0.040230 0.049101 0.068981 0.071982 0.087614 0.098755 0.112398 0.118716 0.120438 0.125721 0.129091 0.137786 0.147109 0.158816 0.169406 0.180629 0.184497 0.196121 0.204826 0.211614 0.223787 0.231140 0.243473 0.251633 0.252671 0.261615 0.263228 0.271496 0.277568 0.284925 0.289571 0.303731 0.312579 0.315872 0.323518 0.329187 0.337528 0.343350 0.345404 0.350174 0.352858 0.359515 0.365834 0.374894 0.377766 0.379283 0.399870 0.403401 0.404606 0.412703 0.420243 0.431668 0.434751 0.436022 0.445131 0.453838 0.466898 0.475823 0.480354 0.498895 0.504304 0.517747 0.521341 0.531285 0.543526 0.549360 0.584679 0.590399 0.596791 0.601964 0.626721 0.634116 0.648585 0.662351 0.697617 0.704761 0.714484 0.724254 0.733563 0.752209 0.780414 0.793795 0.825915 0.832735 0.858287 0.864675 0.887197 0.909484 0.924492 0.926682 0.956124 0.978548 0.998044 1.002479 1.011487 1.050118 1.069585 1.084614 1.126002 1.132223 1.136910 1.165053 1.189225 1.208750 1.223237 1.266922 1.343851 1.363586 1.414913 1.444286 1.470646 1.642129 1.646670 8.057644 22.245955 22.395850 22.433422 22.509244 22.569040 22.593863 22.603031 22.640966 22.659758 22.695077 22.719529 22.733401 22.783634 22.807197 31.471005 41.485657 41.500195</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="201">29.118521 29.117884 22.044280 15.957959 15.956495 15.956388 15.958324 15.953450 15.952147 15.952293 15.951589 15.952790 15.951954 15.954709 15.956084 15.955876 15.954885 2.497588 2.506899 2.065331 1.537272 1.285865 1.125168 1.438736 1.628504 1.611850 1.686261 1.648452 1.658187 1.496029 1.519660 1.561902 1.493899 1.477660 1.188934 1.486762 1.462123 1.500950 1.435311 1.289531 1.278137 1.250085 1.330478 1.334750 1.381149 2.211152 1.207254 1.532108 1.478528 1.090520 1.504111 1.481462 1.066249 1.278930 2.028263 0.824511 1.456161 1.341455 1.179604 1.997798 2.314633 1.495084 1.622287 1.408549 1.471654 1.748691 1.628882 1.738007 0.574679 0.582272 0.291527 1.321928 1.097493 1.513127 1.254793 1.700524 1.447044 1.280562 1.617578 1.575300 1.487254 1.441428 1.472569 1.257476 1.465002 1.449653 1.863320 1.320990 1.821640 1.199158 1.823292 1.320520 1.718465 1.262727 1.405282 1.305860 1.166985 1.821658 2.098762 1.371484 1.699856 1.343625 1.382906 1.351020 1.434865 1.576864 1.681712 1.405273 1.446717 1.776937 1.942982 1.832832 1.646831 2.045989 1.613362 2.074869 2.315197 1.920367 1.699638 1.860749 1.728554 1.531062 1.782997 2.263013 1.958974 1.623551 1.509485 1.713281 2.078682 1.927376 2.916937 1.776185 2.000815 1.983348 2.116054 2.256696 2.472651 2.055289 2.950682 2.315145 2.751610 3.163497 2.207804 2.345472 2.520851 2.479032 2.416333 2.642402 2.508677 2.308555 2.539003 2.629678 2.459984 2.573648 3.079102 2.688794 2.667781 2.677347 2.911591 2.872260 2.884626 2.749425 2.994611 2.913876 2.943420 2.868749 2.608188 2.669263 2.809638 2.613290 2.972790 2.822020 2.881308 3.032117 3.083302 2.757338 3.003350 3.102382 3.626844 3.013994 3.131289 4.856379 4.742662 3.544800 57.408390 57.395096 57.405268 57.409958 57.406398 57.404421 57.407198 57.408951 57.396156 57.391303 57.388973 57.403505 57.387161 57.383695 80.073133 105.850547 105.848509</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.446218490893D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1953.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:20:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.034919 -0.414787 -0.211306 -0.444796 -0.329899 0.262222 0.207661 0.204117 0.176496 -0.532032 -0.401449 -0.410048 -0.398090 0.721672 -0.579131 -0.232571 -0.236376 -0.068699 0.253760 0.340365 0.261285 0.264689 0.245242 0.233739 0.232137 0.343270 0.292880 0.184731</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="57">-9.98187 -9.96949 -9.93551 -9.93349 -9.92824 -9.92712 -9.92279 -9.92058 -9.91979 -9.91920 -9.91772 -9.91723 -0.96786 -0.93655 -0.88760 -0.82350 -0.79615 -0.76989 -0.73275 -0.71034 -0.68739 -0.67244 -0.62924 -0.61545 -0.57215 -0.56173 -0.53902 -0.53118 -0.50866 -0.48165 -0.46404 -0.44951 -0.43305 -0.42402 -0.41561 -0.40772 -0.40222 -0.39889 -0.39613 -0.38474 -0.36888 -0.35566 -0.35255 -0.34598 -0.33678 -0.31986 -0.31536 -0.29878 -0.29196 -0.28438 -0.28217 -0.24952 -0.24349 -0.23784 -0.22532 -0.22177 -0.20061</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.08709 -0.07160 -0.06984 -0.04858 -0.04228 -0.00347 0.01790 0.03780 0.04023 0.04910 0.06898 0.07198 0.08761 0.09876 0.11240 0.11872 0.12044 0.12572 0.12909 0.13779 0.14711 0.15882 0.16941 0.18063 0.18450 0.19612 0.20483 0.21161 0.22379 0.23114 0.24347 0.25163 0.25267 0.26162 0.26323 0.27150 0.27757 0.28492 0.28957 0.30373 0.31258 0.31587 0.32352 0.32919 0.33753 0.34335 0.34540 0.35017 0.35286 0.35951 0.36583 0.37489 0.37777 0.37928 0.39987 0.40340 0.40461 0.41270 0.42024 0.43167 0.43475 0.43602 0.44513 0.45384 0.46690 0.47582 0.48035 0.49889 0.50430 0.51775 0.52134 0.53129 0.54353 0.54936 0.58468 0.59040 0.59679 0.60196 0.62672 0.63412 0.64859 0.66235 0.69762 0.70476 0.71448 0.72425 0.73356 0.75221 0.78041 0.79379 0.82592 0.83273 0.85829 0.86468 0.88720 0.90948 0.92449 0.92668 0.95612 0.97855 0.99804 1.00248 1.01149 1.05012 1.06958 1.08461 1.12600 1.13222 1.13691 1.16505 1.18923 1.20875 1.22324 1.26692 1.34385 1.36359 1.41491 1.44429 1.47065 1.64213 1.64667 8.05764 22.24596 22.39585 22.43342 22.50924 22.56904 22.59386 22.60303 22.64097 22.65976 22.69508 22.71953 22.73340 22.78363 22.80720 31.47100 41.48566 41.50019</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="201">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="201">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="201">-18.76945 -18.75887 -14.06283 -10.01633 -9.98382 -9.98187 -9.96949 -9.93551 -9.93349 -9.92824 -9.92712 -9.92279 -9.92058 -9.91979 -9.91920 -9.91772 -9.91723 -0.96786 -0.93655 -0.88760 -0.82350 -0.79615 -0.76989 -0.73275 -0.71034 -0.68739 -0.67244 -0.62924 -0.61545 -0.57215 -0.56173 -0.53902 -0.53118 -0.50866 -0.48165 -0.46404 -0.44951 -0.43305 -0.42402 -0.41561 -0.40772 -0.40222 -0.39889 -0.39613 -0.38474 -0.36888 -0.35566 -0.35255 -0.34598 -0.33678 -0.31986 -0.31536 -0.29878 -0.29196 -0.28438 -0.28217 -0.24952 -0.24349 -0.23784 -0.22532 -0.22177 -0.20061 -0.08709 -0.07160 -0.06984 -0.04858 -0.04228 -0.00347 0.01790 0.03780 0.04023 0.04910 0.06898 0.07198 0.08761 0.09876 0.11240 0.11872 0.12044 0.12572 0.12909 0.13779 0.14711 0.15882 0.16941 0.18063 0.18450 0.19612 0.20483 0.21161 0.22379 0.23114 0.24347 0.25163 0.25267 0.26162 0.26323 0.27150 0.27757 0.28492 0.28957 0.30373 0.31258 0.31587 0.32352 0.32919 0.33753 0.34335 0.34540 0.35017 0.35286 0.35951 0.36583 0.37489 0.37777 0.37928 0.39987 0.40340 0.40461 0.41270 0.42024 0.43167 0.43475 0.43602 0.44513 0.45384 0.46690 0.47582 0.48035 0.49889 0.50430 0.51775 0.52134 0.53129 0.54353 0.54936 0.58468 0.59040 0.59679 0.60196 0.62672 0.63412 0.64859 0.66235 0.69762 0.70476 0.71448 0.72425 0.73356 0.75221 0.78041 0.79379 0.82592 0.83273 0.85829 0.86468 0.88720 0.90948 0.92449 0.92668 0.95612 0.97855 0.99804 1.00248 1.01149 1.05012 1.06958 1.08461 1.12600 1.13222 1.13691 1.16505 1.18923 1.20875 1.22324 1.26692 1.34385 1.36359 1.41491 1.44429 1.47065 1.64213 1.64667 8.05764 22.24596 22.39585 22.43342 22.50924 22.56904 22.59386 22.60303 22.64097 22.65976 22.69508 22.71953 22.73340 22.78363 22.80720 31.47100 41.48566 41.50019</array>
                        <matrix cols="201"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="201">0.00000 0.00007 -0.00001 -0.00019 -0.00021 0.00041 -0.00009 -0.00009 -0.00015 -0.00007 -0.00011 -0.00015 -0.00011 -0.00006 -0.00010 -0.00009 -0.00005 0.00654 0.00082 0.05825 0.09477 0.30113 0.37059 0.23497 -0.11067 -0.13207 -0.11342 -0.11854 0.02813 -0.07563 -0.04429 0.03033 -0.06469 0.05590 -0.04463 -0.00369 -0.08759 -0.00527 -0.00116 -0.01215 0.03774 -0.06132 0.03658 -0.00531 -0.04392 0.00384 -0.01315 -0.03860 -0.01863 -0.00374 0.00178 0.00614 -0.00008 0.00032 -0.00221 -0.00955 0.00094 -0.00100 -0.00004 -0.00230 0.00394 0.00028 0.00087 0.04464 -0.18995 -0.00442 -0.00037 0.00226 -0.00554 -0.01939 0.02521 -0.01198 -0.06807 -0.01302 -0.05483 0.02025 -0.02404 -0.01375 -0.00957 -0.02403 -0.00942 0.03780 -0.01563 -0.04001 -0.04268 0.01199 0.02306 -0.08102 -0.00451 -0.05153 0.03608 0.00402 -0.01901 -0.00190 0.00258 -0.01091 -0.04666 -0.01756 -0.00133 -0.01167 0.01731 0.13865 0.06467 0.00737 0.02605 0.02305 0.03010 0.00236 -0.03352 -0.06016 0.00546 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                               delimiter="|"
                               dictRef="x:label"
                               size="201">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="201">1.21472 0.78863 1.22390 1.07748 1.35887 0.41561 0.29729 0.55498 0.01841 0.01255 0.02083 1.13240 0.85942 0.95133 0.90704 1.35279 1.09433 0.97798 0.56085 0.39011 0.19985 1.13255 0.85919 0.97631 0.86530 1.29789 1.06708 1.00482 0.41785 0.24366 0.37859 1.15916 0.83109 0.82740 0.73540 0.96901 1.00417 1.14672 0.11807 0.15136 0.47036 1.17439 0.81391 0.73343 0.64803 0.88250 0.82190 0.86391 0.10520 0.10179 0.18067 1.17436 0.81367 0.75097 0.44592 0.92719 0.90115 0.76771 -0.12249 -0.12907 0.22090 1.17437 0.81373 0.75281 0.42582 0.92006 0.90138 0.77213 -0.07318 -0.09550 0.21339 1.17433 0.81371 0.75277 0.46238 0.91053 0.92063 0.78311 -0.04366 -0.18903 0.21722 1.17435 0.81373 0.75311 0.45234 0.90685 0.92487 0.77792 -0.07000 -0.13130 0.21750 1.17431 0.81390 0.74599 0.61667 0.92299 0.94608 0.76513 0.12425 0.21131 0.21973 1.17433 0.81397 0.74891 0.54532 0.89654 0.95216 0.78306 0.09474 0.15159 0.21904 1.17437 0.81401 0.75092 0.57158 0.91803 0.94660 0.75272 0.04458 0.19274 0.23216 1.17436 0.81404 0.74953 0.55250 0.91499 0.93773 0.76623 0.04972 0.18304 0.24327 1.17435 0.81404 0.76147 0.30004 0.82167 0.92876 0.82872 -0.08007 -0.41354 0.18089 1.17448 0.81390 0.73529 0.77236 0.88079 0.79158 0.85765 0.25274 -0.03450 0.28650 1.17442 0.81415 0.75602 0.52718 0.93716 0.90810 0.75454 0.13879 -0.02438 0.24423 1.17443 0.81413 0.75630 0.52704 0.92454 0.92258 0.75162 0.06668 0.04977 0.24251 1.17455 0.81428 0.79656 0.37163 0.94007 0.83537 0.73142 0.14327 0.09008 0.16955 0.51024 0.23224 0.50126 0.15898 0.51197 0.22633 0.51402 0.22403 0.51584 0.24365 0.51530 0.25360 0.51550 0.25484 0.48722 0.17206 0.48673 0.20789 0.51122 0.31242</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.016728 -0.426106 -0.243239 -0.412749 -0.325749 0.249686 0.194998 0.197997 0.180634 -0.540352 -0.379661 -0.397722 -0.385395 0.683673 -0.530791 -0.230213 -0.229609 -0.066797 0.257524 0.339764 0.261703 0.261953 0.240513 0.231099 0.229652 0.340713 0.305379 0.176367</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">-4.43163374e-01 1.49092611e+00 -2.89558312e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1264 3.7896 -0.7360</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0213</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.6437 -121.7252 -114.1814</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8804 -0.9257 0.2263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.5398 -11.5418 -3.9980 9.8804 -0.9257 0.2263</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.6635 -17.1806 -9.3104 -77.1486 30.0793 -9.1946 -27.0489 -40.5199 -4.6376 6.2926</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4846.7261 -2241.9517 -166.9044 -34.4815 -11.7261 -211.2091 40.0064 21.6051 68.1780 -1383.5361 -1054.2282 -377.5069 20.2346 -10.8370 -86.3471</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-757.1236339</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.576E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.079E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.5534433,-8.5810184,-2.9724249,7.3458504,-0.6882657,0.1682513</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H10Br1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4431634 1.4909261 -0.2895583</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.99426849"
                        y3="3.16897007"
                        z3="-0.26210997">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007356 -0.000010001 0.000008224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000028461 -0.000005988 0.000023131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018427 -0.000023060 0.000002289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000080497 -0.000022560 0.000015329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025983 -0.000071737 -0.000032612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000040919 0.000057161 0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012774 0.000061651 0.000005824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006243 -0.000035506 0.000004739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011395 -0.000030515 0.000002021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000046527 0.000022863 0.000005752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018146 0.000004055 0.000010304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004437 0.000002716 -0.000001498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004086 -0.000007161 0.000004600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014857 0.000004199 -0.000009838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007227 -0.000006739 -0.000002438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002434 -0.000007602 -0.000002552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010151 0.000006754 0.000001363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004066 0.000017260 -0.000012463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000460 0.000016621 -0.000008852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013847 -0.000009201 -0.000005404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009467 0.000009576 0.000002301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011713 -0.000001165 -0.000008599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002451 0.000005447 0.000002904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002233 -0.000006132 -0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005199 0.000007365 0.000000580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000020804 0.000016929 -0.000015692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000020192 -0.000002292 0.000011302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000034181 0.000007062 -0.000000381</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.85100607"
                        y3="-2.81973829"
                        z3="-0.59155359"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.17876488"
                        y3="-2.16746639"
                        z3="0.29824803"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.8327847"
                        y3="0.16099538"
                        z3="0.0336025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.93803134"
                        y3="-1.68104188"
                        z3="0.33955709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17189343"
                        y3="-0.63555941"
                        z3="0.18848047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.20693379"
                        y3="-0.83439056"
                        z3="0.20294567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39750371"
                        y3="0.66384567"
                        z3="0.0547789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87109045"
                        y3="0.54536726"
                        z3="0.06240909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.55481909"
                        y3="-0.84051495"
                        z3="0.1863156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4409447"
                        y3="1.78949761"
                        z3="-0.07524792"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54630343"
                        y3="-1.25293232"
                        z3="0.2112397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.88348438"
                        y3="1.52015751"
                        z3="-0.05829519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42184874"
                        y3="0.28697877"
                        z3="0.04778092"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.83291153"
                        y3="1.58166919"
                        z3="-0.07625848"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.56585933"
                        y3="-0.27441824"
                        z3="0.08035095"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.23495292"
                        y3="1.09759331"
                        z3="-0.04774264"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6051981"
                        y3="-0.99144523"
                        z3="0.15367049"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.88696489"
                        y3="-2.17487499"
                        z3="1.32751512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.99461509"
                        y3="-1.8357304"
                        z3="0.28134434"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.0366577"
                        y3="2.80059686"
                        z3="-0.17464234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.79672867"
                        y3="-2.31466489"
                        z3="0.30947756"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.63945298"
                        y3="2.58347885"
                        z3="-0.16126761"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.61797157"
                        y3="-0.57989287"
                        z3="0.08058427"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.03574533"
                        y3="1.83943127"
                        z3="-0.14244187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.88081331"
                        y3="-2.47012289"
                        z3="-1.51933022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.34983294"
                        y3="1.04108275"
                        z3="-0.07540091"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.69070177"
                        y3="-0.74757121"
                        z3="0.10549206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.0592999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10BrNO2/c15-12-5-10-8-3-1-2-4-9(8)14(18)11(10)6-13(12)16-7-17/h1-7,14,16,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,12,11,10,18,9,7,8,6,15,14,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s12;s13s16;s3s4;s5;s10;s11;s12;s13;s16;s17;s2;s4;s18;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259240</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H10BrNO2)]</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="2.99427"
                        y3="3.16897"
                        z3="-0.26211"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.85101"
                        y3="-2.81974"
                        z3="-0.59155"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.17877"
                        y3="-2.16747"
                        z3="0.29825"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.83279"
                        y3="0.1610"
                        z3="0.0336"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.93803"
                        y3="-1.68104"
                        z3="0.33956"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17189"
                        y3="-0.63556"
                        z3="0.18848"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.20693"
                        y3="-0.83439"
                        z3="0.20295"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3975"
                        y3="0.66385"
                        z3="0.05478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87109"
                        y3="0.54537"
                        z3="0.06241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.55482"
                        y3="-0.84052"
                        z3="0.18632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.44095"
                        y3="1.7895"
                        z3="-0.07525"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5463"
                        y3="-1.25293"
                        z3="0.21124"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.88348"
                        y3="1.52016"
                        z3="-0.0583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42185"
                        y3="0.28698"
                        z3="0.04778"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.83291"
                        y3="1.58167"
                        z3="-0.07626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.56586"
                        y3="-0.27442"
                        z3="0.08035"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.23495"
                        y3="1.09759"
                        z3="-0.04774"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6052"
                        y3="-0.99145"
                        z3="0.15367"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.88697"
                        y3="-2.17488"
                        z3="1.32752"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.99462"
                        y3="-1.83573"
                        z3="0.28134"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.03666"
                        y3="2.8006"
                        z3="-0.17464"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.79673"
                        y3="-2.31467"
                        z3="0.30948"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.63945"
                        y3="2.58348"
                        z3="-0.16127"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.61797"
                        y3="-0.57989"
                        z3="0.08058"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.03575"
                        y3="1.83943"
                        z3="-0.14244"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.88081"
                        y3="-2.47012"
                        z3="-1.51933"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.34983"
                        y3="1.04108"
                        z3="-0.0754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6907"
                        y3="-0.74757"
                        z3="0.10549"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H10BrNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.0592999999998</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/C14H10BrNO2/c15-12-5-10-8-3-1-2-4-9(8)14(18)11(10)6-13(12)16-7-17/h1-7,14,16,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,12,11,10,18,9,7,8,6,15,14,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s12;s13s16;s3s4;s5;s10;s11;s12;s13;s16;s17;s2;s4;s18;/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-19157.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=000259240-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259240</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000167 0.000045 0.009042 0.002958</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.168508e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1161.3237320967</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">201</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">467</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">201</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="2.994268"
                                 y3="3.16897"
                                 z3="-0.26211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.851006"
                                 y3="-2.819738"
                                 z3="-0.591554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.178765"
                                 y3="-2.167466"
                                 z3="0.298248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.832785"
                                 y3="0.160995"
                                 z3="0.033602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.938031"
                                 y3="-1.681042"
                                 z3="0.339557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.171893"
                                 y3="-0.635559"
                                 z3="0.18848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.206934"
                                 y3="-0.834391"
                                 z3="0.202946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.397504"
                                 y3="0.663846"
                                 z3="0.054779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.87109"
                                 y3="0.545367"
                                 z3="0.062409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.554819"
                                 y3="-0.840515"
                                 z3="0.186316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.440945"
                                 y3="1.789498"
                                 z3="-0.075248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.546303"
                                 y3="-1.252932"
                                 z3="0.21124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.883484"
                                 y3="1.520158"
                                 z3="-0.058295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.421849"
                                 y3="0.286979"
                                 z3="0.047781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.832912"
                                 y3="1.581669"
                                 z3="-0.076258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.565859"
                                 y3="-0.274418"
                                 z3="0.080351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.234953"
                                 y3="1.097593"
                                 z3="-0.047743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.605198"
                                 y3="-0.991445"
                                 z3="0.15367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.886965"
                                 y3="-2.174875"
                                 z3="1.327515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.994615"
                                 y3="-1.83573"
                                 z3="0.281344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.036658"
                                 y3="2.800597"
                                 z3="-0.174642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.796729"
                                 y3="-2.314665"
                                 z3="0.309478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.639453"
                                 y3="2.583479"
                                 z3="-0.161268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.617972"
                                 y3="-0.579893"
                                 z3="0.080584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.035745"
                                 y3="1.839431"
                                 z3="-0.142442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.880813"
                                 y3="-2.470123"
                                 z3="-1.51933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.349833"
                                 y3="1.041083"
                                 z3="-0.075401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.690702"
                                 y3="-0.747571"
                                 z3="0.105492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0592999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10BrNO2/c15-12-5-10-8-3-1-2-4-9(8)14(18)11(10)6-13(12)16-7-17/h1-7,14,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,12,11,10,18,9,7,8,6,15,14,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s12;s13s16;s3s4;s5;s10;s11;s12;s13;s16;s17;s2;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.124555 0.000000 5.494960 5.149350 0.000000 3.136634 5.586903 2.368854 0.000000 6.272766 1.473489 5.140031 5.123221 0.000000 4.758495 2.534840 4.291132 3.749749 1.532250 0.000000 6.579945 2.532069 6.524057 6.123535 1.531534 2.387166 0.000000 4.228496 3.571942 5.386821 4.260124 2.423173 1.424971 2.353870 0.000000 5.537176 3.576614 6.634443 5.716884 2.429878 2.363104 1.426981 1.478361 0.000000 4.283581 3.210981 2.942519 2.493085 2.635198 1.398033 3.761795 2.468191 3.697685 0.000000 2.908147 4.814641 5.456039 3.764100 3.757431 2.454148 3.738108 1.409609 2.629129 2.868118 0.000000 7.909257 3.219314 7.779500 7.515430 2.646285 3.769171 1.403266 3.689641 2.462188 5.117827 5.023605 0.000000 6.108035 4.821828 7.975027 6.853031 3.767062 3.747445 2.463710 2.631758 1.410577 5.033006 3.335365 2.863915 0.000000 2.954584 4.557633 3.028826 1.416620 3.904745 2.435811 4.765205 2.844438 4.300733 1.429047 2.489313 6.165783 5.447801 0.000000 1.975554 5.180862 4.438389 2.455581 4.300734 2.783015 4.715470 2.415435 3.848738 2.452194 1.407397 6.087165 4.716831 1.427745 0.000000 8.314428 4.553048 8.949836 8.410053 3.899604 4.752726 2.427576 4.272725 2.816762 6.147715 5.417753 1.419196 2.463760 7.010299 6.664372 0.000000 7.523177 5.205027 9.031665 8.122329 4.329031 4.741298 2.812164 3.863245 2.430007 6.110033 4.726892 2.462982 1.416030 6.706656 6.087210 1.417152 0.000000 4.480739 5.802428 1.259275 1.392536 5.589051 4.447703 6.814120 5.270370 6.656758 3.054285 5.012689 8.155897 7.901483 2.532310 3.789374 9.199336 9.085864 0.000000 6.793199 2.024838 5.169242 5.422780 1.105685 2.188167 2.191773 3.149248 3.157327 3.007517 4.409914 3.027892 4.422649 4.318182 4.845610 4.324513 4.879488 5.739536 0.000000 5.132414 3.134929 2.209264 2.725281 2.937300 2.184342 4.319935 3.467196 4.545463 1.092201 3.960218 5.571924 5.930699 2.177837 3.439861 6.746696 6.893490 2.746682 3.084315 0.000000 2.981746 5.705254 6.485547 4.628331 4.615139 3.457935 4.288288 2.192450 2.963403 3.961414 1.093457 5.423800 3.190657 3.472302 2.173015 5.541110 4.600325 5.946337 5.278719 5.053419 0.000000 8.747263 3.121577 7.976860 8.025863 2.928231 4.310916 2.174858 4.526713 3.456720 5.552239 5.911857 1.095281 3.959184 6.745943 6.857337 2.192411 3.458779 8.506913 3.085882 5.811182 6.410549 0.000000 5.664961 5.707753 8.322904 6.913484 4.618636 4.288146 3.464327 2.959392 2.189592 5.425538 3.182241 3.959696 1.095813 5.561869 4.583983 3.454996 2.183201 8.084815 5.284848 6.418715 2.684937 5.054968 0.000000 9.399047 5.309674 9.926924 9.479870 4.814711 5.791138 3.422707 5.366641 3.912246 7.178303 6.507593 2.182170 3.450641 8.086487 7.759679 1.095562 2.177882 10.231712 5.145992 7.718090 6.593003 2.525619 4.351665 0.000000 8.140215 6.278662 10.057665 9.027678 5.423773 5.775342 3.907786 4.788964 3.425143 7.122200 5.477330 3.450542 2.177440 7.619843 6.873810 2.176876 1.095700 10.052329 5.957164 7.944329 5.162766 4.358429 2.509218 2.498371 0.000000 6.956740 0.991911 5.384656 5.617151 2.020243 2.718535 2.720377 3.540222 3.546227 3.390745 4.687941 3.403126 4.697622 4.578758 5.085644 4.578173 5.113162 5.922984 2.862121 3.451517 5.516378 3.445471 5.520511 5.345406 6.142600 0.000000 2.529885 6.497775 3.234759 1.026536 5.961850 4.509539 6.825399 4.764081 6.242164 3.379498 3.979891 8.227614 7.249185 2.073878 2.574320 9.013566 8.585017 2.061275 6.303540 3.735020 4.659315 8.819050 7.157966 10.099952 9.419710 6.463216 0.000000 4.769191 6.897369 2.083077 2.069424 6.698228 5.520569 7.898714 6.249874 7.671652 4.137717 5.833467 9.251423 8.870518 3.429143 4.510093 10.267500 10.096868 1.113604 6.840778 3.856951 6.681032 9.618146 8.975441 11.309944 11.036789 6.985130 2.242752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H10BrNO2</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="3.023818"
                                 y3="-1.917545"
                                 z3="0.083426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.315674"
                                 y3="2.751018"
                                 z3="0.756952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.683495"
                                 y3="3.560777"
                                 z3="-0.174934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.996554"
                                 y3="1.216449"
                                 z3="-0.042314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.101507"
                                 y3="1.684661"
                                 z3="-0.237123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.744227"
                                 y3="0.979351"
                                 z3="-0.147019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.085737"
                                 y3="0.514712"
                                 z3="-0.1471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.931478"
                                 y3="-0.431965"
                                 z3="-0.086485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.380634"
                                 y3="-0.724363"
                                 z3="-0.085472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.528637"
                                 y3="1.557426"
                                 z3="-0.13503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.186581"
                                 y3="-1.287962"
                                 z3="-0.021591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.488518"
                                 y3="0.547337"
                                 z3="-0.129907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.083295"
                                 y3="-1.945661"
                                 z3="-0.018929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.674819"
                                 y3="0.707085"
                                 z3="-0.061784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.467324"
                                 y3="-0.704574"
                                 z3="-0.010603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.196865"
                                 y3="-0.680062"
                                 z3="-0.053398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.498852"
                                 y3="-1.91239"
                                 z3="-0.003747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.41964"
                                 y3="2.541994"
                                 z3="-0.097835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.205086"
                                 y3="2.226166"
                                 z3="-1.195551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.675729"
                                 y3="2.638974"
                                 z3="-0.174037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.078068"
                                 y3="-2.375194"
                                 z3="0.020827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.023235"
                                 y3="1.502486"
                                 z3="-0.167451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.554208"
                                 y3="-2.904354"
                                 z3="0.02326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.292268"
                                 y3="-0.677135"
                                 z3="-0.034942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.062705"
                                 y3="-2.850348"
                                 z3="0.049769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.232387"
                                 y3="2.357039"
                                 z3="1.663446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.737712"
                                 y3="0.508588"
                                 z3="0.015933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.530986"
                                 y3="2.6048"
                                 z3="-0.064973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.0592999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10BrNO2/c15-12-5-10-8-3-1-2-4-9(8)14(18)11(10)6-13(12)16-7-17/h1-7,14,16,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,12,11,10,18,9,7,8,6,15,14,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s1s11s14;s12;s13s16;s3s4;s5;s10;s11;s12;s13;s16;s17;s2;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5101199 0.1955707 0.1426901</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= 8128 NPrTT= 41721 LenC2= 7348 LenP2D= 24587.</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= 201 RedAO= T EigKep= 2.75D-04 NBF= 201</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201</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= 195 196 196 196 196 MxSgAt= 28 MxSgA2= 28.</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">-756.847307049043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-756.160614388088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.686692660955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-756.754997318217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.594382930129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.067569306137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312571987920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.106689358918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039120052781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.119810997275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013121638357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123045990114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003234992839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123468653802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000422663687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123612288613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143634811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123620575118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008286505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123623615951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003040834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123623798802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123623833869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123623842721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123623843013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123623843075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-757.123623843079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-757.123623843</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.446219517148e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.081615329599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.418546021944e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=210339103.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      142549 IEndB=      142549 NGot=   939524096 MDV=   733306097</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   733306097 LenY=   733265255</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20301 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523611 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=210205143.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.91D-15 1.15D-09 XBig12= 7.82D+02 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.91D-15 1.15D-09 XBig12= 1.49D+02 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.91D-15 1.15D-09 XBig12= 1.34D+00 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.91D-15 1.15D-09 XBig12= 1.57D-03 4.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 9.91D-15 1.15D-09 XBig12= 2.86D-07 4.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 9.91D-15 1.15D-09 XBig12= 2.07D-11 5.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.91D-15 1.15D-09 XBig12= 3.42D-15 4.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 428 with 87 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 197.61 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">308.107 19.268 210.224 1.233 -3.493 74.493</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">549.715 24.857 460.733 3.742 -12.446 116.340</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">PT1905.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:28:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.76944 -18.75886 -14.06284 -10.01633 -9.98382 -9.98187 -9.96949 -9.93551 -9.93349 -9.92823 -9.92712 -9.92279 -9.92058 -9.91978 -9.91920 -9.91771 -9.91722 -0.96786 -0.93655 -0.88760 -0.82349 -0.79615 -0.76989 -0.73275 -0.71034 -0.68739 -0.67244 -0.62924 -0.61545 -0.57215 -0.56174 -0.53902 -0.53118 -0.50866 -0.48165 -0.46404 -0.44951 -0.43305 -0.42402 -0.41561 -0.40773 -0.40222 -0.39889 -0.39613 -0.38474 -0.36888 -0.35566 -0.35255 -0.34598 -0.33678 -0.31986 -0.31536 -0.29878 -0.29196 -0.28437 -0.28217 -0.24952 -0.24349 -0.23784 -0.22532 -0.22177 -0.20061</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.08709 -0.07160 -0.06984 -0.04858 -0.04228 -0.00347 0.01791 0.03782 0.04027 0.04911 0.06898 0.07198 0.08763 0.09876 0.11240 0.11871 0.12044 0.12573 0.12909 0.13779 0.14710 0.15882 0.16941 0.18061 0.18449 0.19612 0.20482 0.21161 0.22378 0.23114 0.24347 0.25161 0.25266 0.26165 0.26323 0.27148 0.27755 0.28494 0.28956 0.30373 0.31259 0.31586 0.32352 0.32918 0.33753 0.34336 0.34543 0.35017 0.35285 0.35952 0.36581 0.37491 0.37776 0.37928 0.39986 0.40340 0.40459 0.41272 0.42026 0.43170 0.43477 0.43603 0.44513 0.45381 0.46690 0.47581 0.48035 0.49890 0.50430 0.51774 0.52132 0.53128 0.54353 0.54936 0.58468 0.59042 0.59679 0.60196 0.62672 0.63411 0.64855 0.66234 0.69762 0.70476 0.71449 0.72424 0.73355 0.75220 0.78040 0.79380 0.82591 0.83275 0.85829 0.86467 0.88720 0.90949 0.92449 0.92667 0.95614 0.97856 0.99803 1.00250 1.01150 1.05013 1.06960 1.08460 1.12600 1.13220 1.13691 1.16503 1.18920 1.20870 1.22325 1.26691 1.34379 1.36359 1.41489 1.44427 1.47062 1.64214 1.64667 8.05764 22.24596 22.39585 22.43343 22.50925 22.56905 22.59386 22.60303 22.64097 22.65976 22.69508 22.71953 22.73340 22.78364 22.80720 31.47099 41.48567 41.50020</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.016712 -0.426088 -0.243236 -0.412684 -0.325744 0.249551 0.195081 0.198026 0.180815 -0.540161 -0.379759 -0.397812 -0.385528 0.683548 -0.530814 -0.230201 -0.229609 -0.066775 0.257536 0.339753 0.261708 0.261958 0.240512 0.231092 0.229642 0.340717 0.305394 0.176365</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.016712 -0.085371 -0.243236 -0.107290 -0.068208 0.249551 0.195081 0.198026 0.180815 -0.200409 -0.118051 -0.135854 -0.145016 0.683548 -0.530814 0.000892 0.000033 0.109590</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">-1.04338321e-02 -1.56881462e+00 2.05080212e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.08106879e+02 1.92676658e+01 2.10223631e+02 1.23280656e+00 -3.49334561e+00 7.44934954e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.6011 0.0003 0.0005 0.0006 1.9899 6.1084 40.4894 67.0668 80.4713</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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</module>
