<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000020677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="6.6704"
                        y3="0.6178"
                        z3="-0.0247"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-6.6564"
                        y3="0.6344"
                        z3="-0.1042"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0118"
                        y3="-0.4954"
                        z3="0.0208"/>
                  <atom elementType="C" id="a4" x3="1.2854" y3="0.3532" z3="0.0206"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2750"
                        y3="0.3336"
                        z3="0.0901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5377"
                        y3="-0.5272"
                        z3="-0.0264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5475"
                        y3="-0.5174"
                        z3="0.0606"/>
                  <atom elementType="C" id="a8" x3="3.8132" y3="0.3219" z3="0.0020"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.8325"
                        y3="0.3169"
                        z3="0.0609"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.0847"
                        y3="-0.5107"
                        z3="-0.0493"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.0918"
                        y3="-0.5270"
                        z3="-0.0505"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0087"
                        y3="-1.1130"
                        z3="-0.8857"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0359"
                        y3="-1.1857"
                        z3="0.8732"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.3072"
                        y3="0.9777"
                        z3="0.9218"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2756"
                        y3="1.0295"
                        z3="-0.8425"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2669"
                        y3="0.9389"
                        z3="1.0049"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2920"
                        y3="1.0348"
                        z3="-0.7534"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5251"
                        y3="-1.1392"
                        z3="-0.9363"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5393"
                        y3="-1.2150"
                        z3="0.8278"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5536"
                        y3="-1.1924"
                        z3="0.9251"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5331"
                        y3="-1.1500"
                        z3="-0.8358"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7992"
                        y3="1.0201"
                        z3="-0.8448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.8162"
                        y3="0.9381"
                        z3="0.9101"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8682"
                        y3="0.9194"
                        z3="0.9775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7934"
                        y3="1.0279"
                        z3="-0.7745"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1652"
                        y3="-1.1767"
                        z3="0.8143"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1416"
                        y3="-1.1029"
                        z3="-0.9669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1093"
                        y3="-1.1160"
                        z3="-0.9713"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.2183"
                        y3="-1.1882"
                        z3="0.8109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 Br 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.90429999999986</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/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29BrBrCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-11433.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=000020677.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000020677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 11 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.9464 1.9493 1.5304 1.5323 1.0971 1.0971 1.5315 1.0966 1.0965 1.5311 1.097 1.097 1.5325 1.0966 1.0967 1.5321 1.0968 1.0972 1.5207 1.0976 1.0974 1.52 1.0975 1.0977 1.0935 1.0936 1.0932 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 2 2 2 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">113.5083 109.1226 109.3113 109.041 108.8877 106.7491 111.206 109.4021 109.5512 109.6529 109.7365 107.2046 113.3515 109.2719 108.9081 109.2018 109.1211 106.776 111.1908 109.6865 109.7438 109.5199 109.3798 107.234 113.228 109.3589 108.9823 109.2873 108.9731 106.8089 113.0738 109.1184 109.1901 109.4457 109.454 106.3353 113.1117 109.0505 108.8258 109.8195 109.4719 106.3312 111.3033 106.4484 106.3904 111.6143 111.6106 109.2085 109.6464 106.5564 106.8087 111.9701 111.9564 109.6306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.0597 57.7865 -59.4623 -59.1123 179.6144 62.3656 57.2914 -63.9819 178.7694 178.7961 -59.1675 57.1261 56.9227 178.9591 -64.7473 -59.1998 62.8366 179.1302 -178.8529 59.8602 -57.7037 -57.7265 -179.0134 63.4227 59.7774 -61.5095 -179.0734 -177.1846 60.6901 -55.7329 60.7399 -61.3854 -177.8084 -55.6339 -177.7592 65.8178 -179.744 -57.6944 58.1442 -58.3596 63.69 179.5286 58.8937 -179.0567 -63.2182 176.631 -60.8638 54.7323 -61.2038 61.3015 176.8976 55.1742 177.6794 -66.7245 179.553 -61.6695 60.8512 57.6869 176.4644 -61.0149 -58.483 60.2945 -177.1848 -178.0132 -59.9603 63.6285 59.911 177.9638 -58.4474 -56.4775 61.5754 -174.8358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5050 NPrTT= 23691 LenC2= 4595 LenP2D= 15053.</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= 148 RedAO= T EigKep= 1.36D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 4 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="81">0.00336 0.00337 0.00339 0.00349 0.00356 0.00362 0.00490 0.00497 0.03474 0.03478 0.03484 0.03543 0.03546 0.03726 0.03729 0.04169 0.04810 0.04812 0.04820 0.04833 0.04846 0.04913 0.04983 0.05413 0.05594 0.05600 0.08098 0.08136 0.08268 0.08270 0.08390 0.08400 0.08401 0.12017 0.12023 0.12156 0.12156 0.12246 0.12253 0.12256 0.14034 0.16000 0.16000 0.16002 0.16097 0.17862 0.21839 0.21891 0.21901 0.21906 0.21914 0.21997 0.22137 0.22218 0.24229 0.29114 0.29210 0.29241 0.29325 0.29341 0.29862 0.30332 0.30996 0.33936 0.33943 0.33957 0.33966 0.33993 0.34004 0.34011 0.34019 0.34031 0.34052 0.34053 0.34057 0.34064 0.34241 0.34404 0.34427 0.34443 0.34971</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.33523647D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190713 0.00000286 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000257 0.00000167 0.00000167</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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">3.84879 3.84934 2.92054 2.92053 2.09802 2.09795 2.92298 2.09716 2.09712 2.92298 2.09714 2.09696 2.93072 2.09747 2.09733 2.93081 2.09727 2.09736 2.89074 2.09119 2.09125 2.89077 2.09129 2.09115 2.08172 2.08178 2.08181 2.08172 1.97279 1.90761 1.90792 1.90789 1.90806 1.85591 1.97252 1.90887 1.90844 1.90746 1.90661 1.85633 1.97212 1.90880 1.90861 1.90736 1.90706 1.85631 1.95971 1.90634 1.90680 1.91440 1.91467 1.85917 1.95924 1.90686 1.90676 1.91432 1.91482 1.85911 1.93842 1.91498 1.91528 1.91320 1.91359 1.86700 1.93884 1.91510 1.91520 1.91322 1.91308 1.86703 1.94549 1.82398 1.82411 1.96798 1.96746 1.92429 1.94599 1.82382 1.82309 1.96760 1.96828 1.92443 -3.14048 1.01354 -1.01272 -1.01149 -3.14065 1.11628 1.01326 -1.11590 3.14103 3.13890 -1.01556 1.01071 1.01007 3.13879 -1.11812 -1.01492 1.11380 3.14007 3.14106 1.01345 -1.01386 -1.01217 -3.13978 1.11610 1.01226 -1.11534 3.14053 3.14068 1.01312 -1.01439 1.01115 -1.11640 3.13927 -1.01345 -3.14100 1.11467 -3.13565 -1.01769 1.02889 -1.01264 1.10531 -3.13129 1.02376 -3.14147 -1.09489 3.13549 -1.02937 1.01727 -1.02440 1.09392 3.14056 1.01197 3.13029 -1.10626 3.14117 -1.09676 1.09609 1.02217 3.06743 -1.02291 -1.02238 1.02288 -3.06746 -3.14101 -1.09587 1.09753 1.02275 3.06789 -1.02190 -1.02154 1.02360 -3.06619</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00042 0.00037 -0.00007 -0.00007 -0.00012 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00009 0.00015 -0.00014 -0.00014 0.00013 -0.00013 -0.00012 -0.00009 -0.00012 -0.00012 -0.00012 -0.00013 -0.00010 -0.00016 -0.00016 -0.00017 -0.00016 0.00005 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00010 -0.00002 -0.00003 -0.00004 -0.00006 0.00004 0.00022 -0.00011 -0.00011 -0.00002 -0.00002 0.00003 0.00015 -0.00009 -0.00011 0.00002 0.00001 0.00002 0.00003 -0.00007 -0.00007 0.00005 0.00006 -0.00001 -0.00009 -0.00003 0.00003 0.00007 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00005 -0.00001 0.00005 -0.00005 0.00001 0.00006 -0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">0.00249 0.00219 -0.00035 -0.00024 -0.00031 -0.00031 -0.00030 -0.00022 -0.00020 -0.00001 -0.00030 -0.00035 0.00009 -0.00029 -0.00029 0.00020 -0.00036 -0.00046 -0.00104 -0.00047 -0.00047 -0.00106 -0.00045 -0.00046 -0.00054 -0.00054 -0.00050 -0.00050 0.00016 -0.00010 0.00014 -0.00006 -0.00012 -0.00003 0.00028 -0.00009 -0.00002 0.00001 -0.00004 -0.00017 0.00043 0.00014 -0.00030 -0.00016 -0.00025 0.00013 0.00034 -0.00003 0.00008 -0.00012 -0.00021 -0.00008 0.00049 -0.00006 -0.00026 -0.00007 -0.00039 0.00027 -0.00027 0.00000 0.00005 -0.00014 -0.00013 0.00052 -0.00026 -0.00020 -0.00011 0.00015 -0.00013 0.00057 -0.00022 -0.00092 -0.00096 0.00043 0.00042 0.00103 -0.00020 -0.00094 -0.00064 0.00044 0.00027 0.00089 0.00159 0.00145 0.00172 0.00156 0.00142 0.00168 0.00154 0.00140 0.00166 0.00035 0.00053 0.00060 0.00042 0.00060 0.00067 0.00056 0.00074 0.00081 -0.00109 -0.00113 -0.00106 -0.00100 -0.00105 -0.00098 -0.00122 -0.00127 -0.00119 -0.00152 -0.00172 -0.00187 -0.00187 -0.00207 -0.00222 -0.00180 -0.00200 -0.00215 0.00021 -0.00014 0.00052 0.00031 -0.00004 0.00062 0.00003 -0.00033 0.00033 0.00236 0.00225 0.00277 0.00257 0.00246 0.00298 0.00263 0.00252 0.00304 0.00045 -0.00059 0.00154 0.00072 -0.00032 0.00181 0.00025 -0.00079 0.00134 -0.00147 -0.00252 -0.00070 -0.00116 -0.00220 -0.00038 -0.00186 -0.00291 -0.00109</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00134 0.00121 0.00001 -0.00007 -0.00003 -0.00008 -0.00028 -0.00016 -0.00017 -0.00046 -0.00009 0.00007 0.00053 -0.00012 -0.00014 0.00040 -0.00004 0.00007 0.00046 0.00005 0.00001 0.00034 -0.00002 0.00008 -0.00002 -0.00002 -0.00008 -0.00005 -0.00003 0.00020 -0.00004 -0.00009 0.00003 -0.00007 -0.00054 0.00013 0.00012 -0.00003 0.00022 0.00015 -0.00042 0.00010 0.00013 0.00014 0.00002 0.00005 -0.00030 0.00026 0.00020 -0.00009 -0.00036 0.00033 -0.00016 0.00026 0.00005 -0.00010 -0.00028 0.00024 0.00103 -0.00087 -0.00098 0.00067 0.00067 -0.00059 0.00065 -0.00063 -0.00101 0.00080 0.00079 -0.00064 -0.00017 -0.00065 -0.00071 0.00064 0.00069 0.00000 -0.00059 -0.00056 -0.00008 0.00059 0.00050 0.00000 0.00057 0.00089 0.00058 0.00058 0.00090 0.00058 0.00059 0.00091 0.00059 -0.00034 -0.00037 -0.00017 -0.00051 -0.00054 -0.00034 -0.00038 -0.00041 -0.00022 0.00126 0.00140 0.00075 0.00103 0.00117 0.00052 0.00132 0.00146 0.00080 0.00218 0.00222 0.00176 0.00223 0.00227 0.00181 0.00208 0.00212 0.00166 -0.00032 0.00061 -0.00119 -0.00026 0.00067 -0.00113 -0.00012 0.00081 -0.00099 -0.00084 0.00017 -0.00158 -0.00067 0.00033 -0.00141 -0.00060 0.00040 -0.00135 0.00064 0.00012 0.00120 0.00061 0.00009 0.00117 0.00054 0.00002 0.00110 0.00017 -0.00055 0.00034 0.00000 -0.00071 0.00018 -0.00015 -0.00087 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00383 0.00339 -0.00034 -0.00031 -0.00034 -0.00039 -0.00058 -0.00038 -0.00036 -0.00047 -0.00040 -0.00028 0.00063 -0.00041 -0.00043 0.00061 -0.00040 -0.00039 -0.00057 -0.00042 -0.00045 -0.00072 -0.00047 -0.00037 -0.00056 -0.00057 -0.00058 -0.00055 0.00013 0.00010 0.00011 -0.00015 -0.00010 -0.00010 -0.00027 0.00004 0.00010 -0.00002 0.00019 -0.00002 0.00001 0.00024 -0.00017 -0.00002 -0.00023 0.00018 0.00004 0.00022 0.00028 -0.00022 -0.00056 0.00025 0.00034 0.00021 -0.00021 -0.00017 -0.00067 0.00050 0.00076 -0.00087 -0.00093 0.00053 0.00055 -0.00007 0.00039 -0.00083 -0.00112 0.00096 0.00066 -0.00007 -0.00039 -0.00158 -0.00167 0.00108 0.00111 0.00104 -0.00079 -0.00150 -0.00073 0.00103 0.00078 0.00090 0.00217 0.00235 0.00229 0.00213 0.00231 0.00226 0.00213 0.00231 0.00225 0.00002 0.00017 0.00043 -0.00009 0.00006 0.00033 0.00017 0.00032 0.00059 0.00018 0.00027 -0.00032 0.00003 0.00012 -0.00046 0.00010 0.00019 -0.00039 0.00066 0.00050 -0.00011 0.00036 0.00020 -0.00041 0.00028 0.00012 -0.00049 -0.00011 0.00047 -0.00067 0.00005 0.00063 -0.00051 -0.00010 0.00048 -0.00066 0.00152 0.00242 0.00119 0.00190 0.00279 0.00157 0.00202 0.00292 0.00169 0.00109 -0.00046 0.00274 0.00133 -0.00023 0.00298 0.00079 -0.00077 0.00244 -0.00130 -0.00307 -0.00036 -0.00115 -0.00291 -0.00021 -0.00201 -0.00378 -0.00107</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">3.85262 3.85273 2.92019 2.92022 2.09768 2.09756 2.92239 2.09678 2.09676 2.92251 2.09674 2.09668 2.93134 2.09707 2.09690 2.93142 2.09687 2.09697 2.89017 2.09077 2.09080 2.89005 2.09082 2.09078 2.08117 2.08122 2.08123 2.08117 1.97292 1.90771 1.90803 1.90774 1.90797 1.85581 1.97225 1.90891 1.90854 1.90744 1.90680 1.85632 1.97213 1.90904 1.90844 1.90734 1.90682 1.85649 1.95975 1.90657 1.90708 1.91418 1.91410 1.85942 1.95958 1.90706 1.90655 1.91416 1.91415 1.85962 1.93918 1.91412 1.91435 1.91373 1.91414 1.86692 1.93922 1.91427 1.91408 1.91417 1.91374 1.86696 1.94510 1.82240 1.82244 1.96906 1.96857 1.92533 1.94519 1.82232 1.82236 1.96863 1.96906 1.92533 -3.13832 1.01589 -1.01042 -1.00935 -3.13833 1.11854 1.01539 -1.11359 -3.13990 3.13892 -1.01539 1.01115 1.00998 3.13885 -1.11780 -1.01475 1.11412 3.14066 3.14123 1.01372 -1.01418 -1.01214 -3.13965 1.11563 1.01236 -1.11515 3.14014 3.14134 1.01362 -1.01449 1.01151 -1.11620 3.13887 -1.01317 -3.14088 1.11419 -3.13576 -1.01722 1.02822 -1.01259 1.10595 -3.13180 1.02366 -3.14099 -1.09555 3.13701 -1.02696 1.01845 -1.02251 1.09671 -3.14106 1.01399 3.13321 -1.10457 -3.14092 -1.09722 1.09883 1.02350 3.06720 -1.01993 -1.02159 1.02211 -3.06502 3.14088 -1.09893 1.09717 1.02160 3.06498 -1.02211 -1.02356 1.01982 -3.06727</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">0.000418 0.000079 0.007236 0.001907</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">-3.453174e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 11 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">2.0367 2.037 1.5455 1.5455 1.1102 1.1102 1.5468 1.1098 1.1097 1.5468 1.1098 1.1097 1.5509 1.1099 1.1099 1.5509 1.1098 1.1099 1.5297 1.1066 1.1066 1.5297 1.1067 1.1066 1.1016 1.1016 1.1016 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 2 2 2 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">113.0325 109.298 109.3157 109.3142 109.324 106.336 113.017 109.3703 109.3455 109.2893 109.2407 106.3601 112.9944 109.366 109.3551 109.2838 109.2662 106.3586 112.2831 109.2254 109.2515 109.687 109.7024 106.5227 112.2563 109.2548 109.2493 109.6825 109.7112 106.5194 111.0632 109.7204 109.7376 109.6185 109.6407 106.9711 111.0873 109.7271 109.7329 109.6192 109.6115 106.9727 111.4685 104.5064 104.514 112.7569 112.7272 110.2536 111.497 104.4974 104.4553 112.7353 112.7739 110.2615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-179.9364 58.0715 -58.0243 -57.9539 -179.946 63.9582 58.0557 -63.9364 -180.0323 179.846 -58.1873 57.9097 57.8726 179.8393 -64.0637 -58.1507 63.816 179.9129 179.9694 58.0666 -58.09 -57.9931 -179.8959 63.9476 57.9985 -63.9043 179.9391 179.9476 58.0478 -58.1201 57.9347 -63.9651 179.8671 -58.0662 -179.966 63.8661 -179.6596 -58.3096 58.9511 -58.0201 63.3298 -179.4095 58.6569 -179.9932 -62.7325 179.6503 -58.9787 58.2851 -58.694 62.677 -180.0593 57.9815 179.3525 -63.3838 -180.024 -62.8397 62.8015 58.5663 175.7507 -58.6082 -58.5779 58.6064 -175.7524 180.0335 -62.7887 62.8836 58.5993 175.7772 -58.5505 -58.5301 58.6477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</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="6.6704"
                                 y3="0.6178"
                                 z3="-0.0247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-6.6564"
                                 y3="0.6344"
                                 z3="-0.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.0118"
                                 y3="-0.4954"
                                 z3="0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.2854" y3="0.3532" z3="0.0206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.2750"
                                 y3="0.3336"
                                 z3="0.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5377"
                                 y3="-0.5272"
                                 z3="-0.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5475"
                                 y3="-0.5174"
                                 z3="0.0606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.8132" y3="0.3219" z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.8325"
                                 y3="0.3169"
                                 z3="0.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.0847"
                                 y3="-0.5107"
                                 z3="-0.0493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.0918"
                                 y3="-0.5270"
                                 z3="-0.0505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.0087"
                                 y3="-1.1130"
                                 z3="-0.8857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.0359"
                                 y3="-1.1857"
                                 z3="0.8732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.3072"
                                 y3="0.9777"
                                 z3="0.9218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.2756"
                                 y3="1.0295"
                                 z3="-0.8425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.2669"
                                 y3="0.9389"
                                 z3="1.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2920"
                                 y3="1.0348"
                                 z3="-0.7534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5251"
                                 y3="-1.1392"
                                 z3="-0.9363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5393"
                                 y3="-1.2150"
                                 z3="0.8278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.5536"
                                 y3="-1.1924"
                                 z3="0.9251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5331"
                                 y3="-1.1500"
                                 z3="-0.8358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7992"
                                 y3="1.0201"
                                 z3="-0.8448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.8162"
                                 y3="0.9381"
                                 z3="0.9101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8682"
                                 y3="0.9194"
                                 z3="0.9775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7934"
                                 y3="1.0279"
                                 z3="-0.7745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1652"
                                 y3="-1.1767"
                                 z3="0.8143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1416"
                                 y3="-1.1029"
                                 z3="-0.9669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.1093"
                                 y3="-1.1160"
                                 z3="-0.9713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.2183"
                                 y3="-1.1882"
                                 z3="0.8109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.90429999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29BrBrCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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">5.2153454 0.0602471 0.0597687</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="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.21123 0.76999 1.09219 1.21394 1.36297 0.30653 0.41934 0.55097 0.02974 0.02296 0.02726 1.21134 0.76967 1.10336 1.20301 1.36238 0.31606 0.40963 0.55096 0.02965 0.02317 0.02724 1.17426 0.81420 0.72506 0.60501 0.86544 0.88505 0.92329 0.04648 0.14298 0.20942 1.17426 0.81420 0.72554 0.60589 0.86288 0.88504 0.92647 0.04540 0.13495 0.21511 1.17426 0.81420 0.72532 0.60591 0.86231 0.88582 0.92574 0.04411 0.13956 0.21023 1.17426 0.81421 0.72574 0.60623 0.86044 0.88725 0.92624 0.04968 0.13769 0.20589 1.17426 0.81421 0.72555 0.60556 0.86070 0.88814 0.92572 0.04729 0.14198 0.20118 1.17426 0.81419 0.72688 0.59520 0.84686 0.89109 0.93953 0.00915 0.13415 0.18430 1.17426 0.81419 0.72685 0.59536 0.84746 0.89091 0.93975 0.01350 0.13409 0.18259 1.17438 0.81412 0.72387 0.82390 0.78551 0.86847 0.97177 0.08317 0.15906 0.33998 1.17438 0.81412 0.72461 0.82141 0.78561 0.86666 0.97210 0.08646 0.15372 0.34168 0.51910 0.28113 0.51909 0.28034 0.51858 0.27704 0.51864 0.27548 0.51870 0.27760 0.51860 0.28138 0.51859 0.27763 0.51859 0.27788 0.51873 0.27773 0.51845 0.28444 0.51600 0.25471 0.51610 0.25449 0.51592 0.25374 0.51564 0.25530 0.51497 0.20225 0.51496 0.20210 0.51486 0.20135 0.51484 0.20130</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0309 -2.1879 0.0737</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1893</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.4591 -88.5390 -87.6393</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1366 -0.5846 0.0432</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.2467 15.6735 16.5732 0.1366 -0.5846 0.0432</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.6914 -31.7308 3.6641 -0.4568 -70.1595 5.1944 -0.1027 -12.7964 1.1597 0.1231</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14838.5164 -330.3719 -166.6030 7.7587 -31.3757 2.1191 0.2603 -15.5455 2.9138 -2024.5735 -2063.6708 -74.6909 1.3573 -3.9175 1.0432</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="6.809189"
                                 y3="0.615052"
                                 z3="0.007774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-6.812683"
                                 y3="0.60968"
                                 z3="0.049436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.001197"
                                 y3="-0.520713"
                                 z3="-0.001796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.287535"
                                 y3="0.331812"
                                 z3="0.027899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.29044"
                                 y3="0.330716"
                                 z3="0.035823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.577624"
                                 y3="-0.520616"
                                 z3="-0.011344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.579694"
                                 y3="-0.523225"
                                 z3="0.002244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.859776"
                                 y3="0.35139"
                                 z3="0.018396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.862352"
                                 y3="0.347728"
                                 z3="0.041982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.117335"
                                 y3="-0.51823"
                                 z3="-0.029894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.119891"
                                 y3="-0.522224"
                                 z3="-0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.003562"
                                 y3="-1.150429"
                                 z3="-0.916154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.00184"
                                 y3="-1.221017"
                                 z3="0.859648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.291599"
                                 y3="0.961091"
                                 z3="0.941999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.285285"
                                 y3="1.031644"
                                 z3="-0.833362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.290333"
                                 y3="0.958413"
                                 z3="0.951005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.29326"
                                 y3="1.031997"
                                 z3="-0.824147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.573352"
                                 y3="-1.148125"
                                 z3="-0.926861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.580583"
                                 y3="-1.21983"
                                 z3="0.85056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.576969"
                                 y3="-1.224104"
                                 z3="0.862755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.580352"
                                 y3="-1.148957"
                                 z3="-0.914423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.857072"
                                 y3="1.048771"
                                 z3="-0.840814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.870072"
                                 y3="0.969626"
                                 z3="0.936184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.867604"
                                 y3="0.963203"
                                 z3="0.961692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.865406"
                                 y3="1.047654"
                                 z3="-0.815124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.210278"
                                 y3="-1.181949"
                                 z3="0.844386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.196183"
                                 y3="-1.101157"
                                 z3="-0.961328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.204154"
                                 y3="-1.102941"
                                 z3="-0.933422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.208026"
                                 y3="-1.187862"
                                 z3="0.87225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.90429999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29BrBrCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 13.621937 0.000000 6.904449 6.904836 0.000000 5.528951 8.105012 1.545481 0.000000 8.104668 5.529301 1.545476 2.577988 0.000000 4.381353 9.458284 2.578839 1.546773 3.960924 0.000000 9.457634 4.382226 2.578502 3.960708 1.546776 5.157337 0.000000 2.961194 10.675629 3.958292 2.572333 5.150287 1.550868 6.498614 0.000000 10.674944 2.961947 3.957856 5.149931 2.571975 6.498474 1.550919 7.722164 0.000000 2.036693 11.983480 5.118609 3.923427 6.464101 2.539779 7.697097 1.529714 9.021630 0.000000 11.983173 2.036983 5.118695 6.464157 3.923463 7.697523 2.540200 9.022084 1.529730 10.237267 0.000000 7.098179 7.098907 1.110224 2.180643 2.180850 2.806754 2.805939 4.249026 4.248854 5.235333 5.235347 0.000000 7.101890 7.102508 1.110190 2.180848 2.180952 2.807820 2.808269 4.250158 4.249884 5.239607 5.240350 1.777212 0.000000 5.606810 8.160855 2.181241 1.109769 2.808105 2.181325 4.251264 2.796481 5.267775 4.215355 6.648068 3.096561 2.536111 0.000000 5.603086 8.156867 2.180905 1.109748 2.807338 2.180680 4.248990 2.795753 5.266131 4.210970 6.643306 2.535630 3.096449 1.776774 0.000000 8.161485 5.606317 2.181173 2.808942 1.109758 4.251440 2.181250 5.268952 2.795450 6.648371 4.214764 3.096656 2.535345 2.581950 3.134189 0.000000 8.155711 5.604064 2.180962 2.806554 1.109663 4.249118 2.180952 5.265632 2.796183 6.643024 4.211434 2.536685 3.096534 3.131421 2.578562 1.776679 0.000000 4.682377 9.598995 2.806723 2.180621 4.247661 1.109936 5.273293 2.190192 6.677913 2.770048 7.773986 2.576937 3.132029 3.095856 2.533624 4.784553 4.440064 0.000000 4.685957 9.603248 2.807287 2.180903 4.248860 1.109859 5.275733 2.190335 6.680004 2.775347 7.778768 3.131118 2.578760 2.535007 3.095566 4.442840 4.783517 1.778882 0.000000 9.602784 4.686740 2.806566 4.248794 2.180926 5.275299 1.109829 6.680330 2.190099 7.778006 2.775838 3.129276 2.578812 4.443780 4.783536 2.535074 3.095730 5.452917 5.157568 0.000000 9.598212 4.683424 2.807067 4.247494 2.180888 5.274001 1.109873 6.678057 2.190502 7.773969 2.770610 2.576792 3.133725 4.784414 4.439003 3.095962 2.534032 5.153720 5.454855 1.778770 0.000000 3.102130 10.715830 4.248937 2.805568 5.270766 2.188146 6.679362 1.106611 7.801301 2.168259 9.151998 4.443720 4.786055 3.125341 2.571854 5.451106 5.150386 2.545917 3.104307 7.033135 6.802636 0.000000 3.102592 10.725537 4.252956 2.810922 5.277286 2.188390 6.685830 1.106642 7.808760 2.168567 9.160976 4.788614 4.446121 2.578493 3.133092 5.160438 5.455516 3.104398 2.542406 6.810446 7.037124 1.778807 0.000000 10.724975 3.103334 4.251991 5.276939 2.810524 6.685020 2.188315 7.808746 1.106663 9.160077 2.168321 4.787961 4.444528 5.159241 5.457030 2.577298 3.133880 7.036353 6.808605 2.541622 3.104520 7.932652 7.737721 0.000000 10.715003 3.102536 4.248928 5.270286 2.805095 6.679684 2.188334 7.801152 1.106588 9.151951 2.168166 4.444729 4.786159 5.448823 5.150748 3.123808 2.572210 6.803789 7.033261 3.104229 2.546826 7.722521 7.931632 1.778823 0.000000 2.546694 12.181686 5.320970 4.283227 6.723189 2.846137 7.863001 2.203915 9.235604 1.101601 10.385684 5.503146 5.208607 4.467459 4.808367 6.844740 7.069764 3.176765 2.629975 7.787383 7.986765 3.105990 2.536504 9.328632 9.491741 0.000000 2.546826 12.172160 5.316989 4.278960 6.717206 2.845408 7.856637 2.203573 9.228378 1.101631 10.376833 5.200175 5.505590 4.808461 4.456494 7.069211 6.832425 2.623478 3.184083 7.985254 7.776824 2.535731 3.106004 9.492725 9.314031 1.807575 0.000000 12.172008 2.546851 5.317677 6.717491 4.279248 7.857825 2.845933 9.229077 2.203699 10.377446 1.101646 5.200838 5.507397 7.069105 6.832224 4.808143 4.457017 7.777641 7.987390 3.184814 2.624274 9.313660 9.493816 3.105926 2.536001 10.565380 10.400375 0.000000 12.182417 2.546195 5.321665 6.724184 4.284059 7.863988 2.847241 9.237066 2.204137 10.386305 1.101599 5.503293 5.209986 6.846020 7.070955 4.467775 4.809463 7.986753 7.788705 2.631324 3.177795 9.492793 9.331168 2.536102 3.106025 10.418343 10.564899 1.807672 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2636851 0.0579206 0.0574785</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= 144 145 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5050 NPrTT= 23691 LenC2= 4580 LenP2D= 14958.</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= 148 RedAO= T EigKep= 1.41D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 144 144 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">-379.719639359710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-379.793315386082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073676026372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.005501907029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212186520947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.005175400154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000326506875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.006985917636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001810517482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.007013791973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027874337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.007015325921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001533948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.007015428390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.007015433630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.007015433998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.007015434075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.007015434074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-380.007015434</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.607310852017e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.937844440518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.630864743280e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86096 IEndB=       86096 NGot=   402653184 MDV=   341775238</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775238 LenY=   341752893</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=  11026 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">-1.21644098e-02 -8.60768714e-01 2.89872761e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">35 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022441565 0.014327873 0.000348983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023129570 0.013039716 -0.000600533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004030618 0.002845571 0.000541293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002280321 -0.007012292 0.000500036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056117 -0.000362995 -0.000335697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004233916 0.004337879 0.000235728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000934847 -0.002818488 -0.000647671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845329 0.002554000 -0.000289938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004785914 0.003527574 0.000139415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016585666 -0.011510383 -0.000324701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015501504 -0.008348475 0.001048288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064956 -0.005265566 -0.006272188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723896 -0.005742532 0.005749473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629436 0.005176796 0.005926630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339770 0.005415268 -0.005610764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139819 0.005329736 0.006177115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466542 0.005907765 -0.005712597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010682 -0.005275827 -0.006133025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162632 -0.005669887 0.005674677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693555 -0.006034887 0.005900757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000800799 -0.005686130 -0.006289848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000612014 0.003992976 -0.004894940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622921 0.003587170 0.005301719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001660182 0.003650851 0.005141262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899018 0.004002113 -0.004849862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666888 -0.003643346 0.004353352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000474983 -0.003270964 -0.004632732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130225 -0.003314804 -0.004618228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100935 -0.003738711 0.004173997</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023129570</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006124709</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">-380.014150895572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014357244076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206348505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014356264861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000979215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014359272463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003007602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014359289846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014359293599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014359294196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014359294218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014359294213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-380.014359294</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">3.601456140566e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.923242271129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.561150278709e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86096 IEndB=       86096 NGot=   402653184 MDV=   341775238</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775238 LenY=   341752893</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=  11026 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="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-9.953464 -9.953452 -9.911441 -9.911430 -9.907828 -9.907813 -9.902138 -9.902127 -9.900836 -0.760501 -0.757939 -0.736811 -0.716251 -0.687909 -0.650696 -0.606465 -0.564365 -0.540878 -0.529648 -0.526674 -0.449344 -0.441438 -0.418859 -0.397051 -0.395945 -0.390226 -0.375290 -0.373623 -0.357283 -0.339456 -0.335319 -0.326040 -0.312478 -0.307820 -0.305203 -0.295212 -0.293786 -0.288058 -0.279895 -0.238835 -0.237774 -0.237753 -0.237091 -0.053550 -0.051908 0.039121 0.039296 0.042298 0.042444 0.046488 0.047650 0.073544 0.080624 0.098909 0.106642 0.107223 0.113324 0.128541 0.138719 0.147109 0.147598 0.153084 0.154545 0.155843 0.168175 0.173972 0.177804 0.179855 0.180645 0.182388 0.199716 0.200894 0.207199 0.217084 0.222730 0.228854 0.243943 0.247376 0.285493 0.287127 0.288685 0.293125 0.293139 0.303745 0.312261 0.320233 0.332590 0.359250 0.361286 0.361531 0.378571 0.400943 0.401133 0.420136 0.429781 0.432434 0.445433 0.454130 0.458932 0.464828 0.465599 0.482207 0.483604 0.493493 0.493758 0.515475 0.534659 0.551019 0.577158 0.746983 0.753319 0.831058 0.870357 0.919934 0.933362 0.960714 0.962456 0.967456 0.985911 1.003192 1.004082 1.025626 1.076764 1.096089 1.097666 1.104649 1.116881 1.120743 1.149517 1.151681 1.158317 1.166378 1.213516 1.266912 1.308255 1.413090 1.521430 6.461144 6.667663 22.457536 22.509825 22.546634 22.577130 22.608429 22.635223 22.656138 22.668314 22.675360</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">15.958651 15.958681 15.957607 15.957647 15.958166 15.958283 15.958024 15.958316 15.958014 1.078697 0.996082 1.080061 1.048806 1.152870 1.285616 1.380900 1.398192 1.274652 1.249866 1.212332 0.817406 0.851568 0.893346 1.071526 1.067015 0.953954 1.088523 1.124583 1.018739 1.076934 1.242625 1.070766 1.116215 1.192470 1.078238 1.170583 1.055156 1.010119 1.388586 0.754053 0.719794 0.720063 0.809085 1.306391 1.306067 0.342127 0.334757 0.264160 0.260562 0.536877 0.570128 1.018063 0.950142 0.743960 0.728294 1.001569 0.939769 1.177200 1.045183 1.002082 0.947267 1.180069 1.510470 1.130526 1.064613 1.089337 1.217734 1.016954 1.127341 1.050936 1.288168 1.228676 1.344615 1.216208 1.605087 1.685718 1.374847 1.446257 1.911743 1.100759 1.024296 1.130658 1.045828 1.190580 1.397395 1.319680 2.029136 1.625740 1.317418 1.514394 1.544977 1.953863 1.414868 1.289492 1.830296 2.222616 2.054828 1.730328 1.024513 1.052338 2.199036 1.293444 2.374106 1.261007 2.395965 2.124229 1.132667 1.430552 2.040370 1.696814 2.270140 3.091190 3.096099 3.105622 3.115318 3.136052 2.374479 3.133535 3.104870 3.080429 3.095583 2.422270 2.627947 2.515400 2.599612 2.554402 2.497046 2.766885 2.549470 2.548243 2.541714 2.577556 2.622732 2.861760 2.693567 2.753689 2.813133 3.074757 3.122916 57.409406 57.410213 57.409095 57.406972 57.401480 57.390763 57.378226 57.374913 57.371416</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.601456140566D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT549.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T15:06:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br Br C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.007126 -0.006474 -0.391195 -0.389736 -0.387464 -0.387640 -0.384570 -0.315615 -0.318963 -0.744238 -0.740745 0.199771 0.200564 0.204381 0.205886 0.203695 0.200020 0.203782 0.203525 0.203543 0.197110 0.229290 0.229410 0.230343 0.229065 0.282776 0.282946 0.283791 0.283866</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="38">-9.90781 -9.90214 -9.90213 -9.90084 -0.76050 -0.75794 -0.73681 -0.71625 -0.68791 -0.65070 -0.60646 -0.56437 -0.54088 -0.52965 -0.52667 -0.44934 -0.44144 -0.41886 -0.39705 -0.39595 -0.39023 -0.37529 -0.37362 -0.35728 -0.33946 -0.33532 -0.32604 -0.31248 -0.30782 -0.30520 -0.29521 -0.29379 -0.28806 -0.27990 -0.23884 -0.23777 -0.23775 -0.23709</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.05355 -0.05191 0.03912 0.03930 0.04230 0.04244 0.04649 0.04765 0.07354 0.08062 0.09891 0.10664 0.10722 0.11332 0.12854 0.13872 0.14711 0.14760 0.15308 0.15455 0.15584 0.16818 0.17397 0.17780 0.17985 0.18065 0.18239 0.19972 0.20089 0.20720 0.21708 0.22273 0.22885 0.24394 0.24738 0.28549 0.28713 0.28869 0.29312 0.29314 0.30374 0.31226 0.32023 0.33259 0.35925 0.36129 0.36153 0.37857 0.40094 0.40113 0.42014 0.42978 0.43243 0.44543 0.45413 0.45893 0.46483 0.46560 0.48221 0.48360 0.49349 0.49376 0.51548 0.53466 0.55102 0.57716 0.74698 0.75332 0.83106 0.87036 0.91993 0.93336 0.96071 0.96246 0.96746 0.98591 1.00319 1.00408 1.02563 1.07676 1.09609 1.09767 1.10465 1.11688 1.12074 1.14952 1.15168 1.15832 1.16638 1.21352 1.26691 1.30826 1.41309 1.52143 6.46114 6.66766 22.45754 22.50983 22.54663 22.57713 22.60843 22.63522 22.65614 22.66831 22.67536</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-9.95346 -9.95345 -9.91144 -9.91143 -9.90783 -9.90781 -9.90214 -9.90213 -9.90084 -0.76050 -0.75794 -0.73681 -0.71625 -0.68791 -0.65070 -0.60646 -0.56437 -0.54088 -0.52965 -0.52667 -0.44934 -0.44144 -0.41886 -0.39705 -0.39595 -0.39023 -0.37529 -0.37362 -0.35728 -0.33946 -0.33532 -0.32604 -0.31248 -0.30782 -0.30520 -0.29521 -0.29379 -0.28806 -0.27990 -0.23884 -0.23777 -0.23775 -0.23709 -0.05355 -0.05191 0.03912 0.03930 0.04230 0.04244 0.04649 0.04765 0.07354 0.08062 0.09891 0.10664 0.10722 0.11332 0.12854 0.13872 0.14711 0.14760 0.15308 0.15455 0.15584 0.16818 0.17397 0.17780 0.17985 0.18065 0.18239 0.19972 0.20089 0.20720 0.21708 0.22273 0.22885 0.24394 0.24738 0.28549 0.28713 0.28869 0.29312 0.29314 0.30374 0.31226 0.32023 0.33259 0.35925 0.36129 0.36153 0.37857 0.40094 0.40113 0.42014 0.42978 0.43243 0.44543 0.45413 0.45893 0.46483 0.46560 0.48221 0.48360 0.49349 0.49376 0.51548 0.53466 0.55102 0.57716 0.74698 0.75332 0.83106 0.87036 0.91993 0.93336 0.96071 0.96246 0.96746 0.98591 1.00319 1.00408 1.02563 1.07676 1.09609 1.09767 1.10465 1.11688 1.12074 1.14952 1.15168 1.15832 1.16638 1.21352 1.26691 1.30826 1.41309 1.52143 6.46114 6.66766 22.45754 22.50983 22.54663 22.57713 22.60843 22.63522 22.65614 22.66831 22.67536</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
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               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br Br C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.047314 -0.047450 -0.380731 -0.377035 -0.377032 -0.375897 -0.376005 -0.313787 -0.313649 -0.695369 -0.695461 0.194992 0.195276 0.199094 0.198855 0.199092 0.198975 0.197974 0.198484 0.198500 0.198120 0.227106 0.227270 0.227188 0.227130 0.277954 0.277861 0.277858 0.277998</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">7.63124087e-04 -8.90560398e-01 -3.15567415e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0019 -2.2636 -0.0802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2650</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.2806 -88.6691 -87.9246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0134 0.1758 -0.0428</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.6558 17.9556 18.7002 -0.0134 0.1758 -0.0428</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.7585 -31.1667 -4.3717 0.0879 -74.0562 -4.0011 0.1423 -12.5272 -1.2088 0.1738</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15767.3739 -333.1287 -167.5307 -3.1965 28.0645 -2.3756 -4.5821 18.8751 -2.2718 -2112.0749 -2147.4134 -74.5753 0.8667 6.0940 -0.8271</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">-380.0143593</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.731E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.632E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-27.252696,13.3495854,13.9031106,-0.0099876,0.1307336,-0.031854</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H18Br2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0007631 -0.8905604 -0.0315567</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="6.80918931"
                        y3="0.61505236"
                        z3="0.00777424">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000361906 0.000210301 -0.000000457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000297404 0.000227060 -0.000018114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000052345 -0.000043704 -0.000000983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000073772 0.000088854 -0.000020521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037972 -0.000029754 0.000033428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000421193 -0.000113471 -0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000337351 -0.000027090 0.000049465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000424584 -0.000011983 0.000014310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000522119 -0.000002091 0.000044492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000540462 -0.000373757 -0.000005538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000475440 -0.000412260 -0.000008429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012390 0.000047868 0.000112088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015468 0.000095272 -0.000085116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007881 -0.000076117 -0.000113286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010237 -0.000086642 0.000093878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009379 -0.000069609 -0.000111318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005020 -0.000084367 0.000044100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000027072 0.000087818 0.000113060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000046072 0.000124114 -0.000080097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000026111 0.000109955 -0.000068234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021351 0.000102922 0.000073547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000079859 -0.000079989 0.000078370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000081145 -0.000049401 -0.000120901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000096557 -0.000033218 -0.000140723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000103246 -0.000079560 0.000059891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000057193 0.000134775 -0.000095333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000072891 0.000116280 0.000125578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000059301 0.000115183 0.000137018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003099 0.000112611 -0.000108940</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-6.81268337"
                        y3="0.60968025"
                        z3="0.04943649"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.00119654"
                        y3="-0.52071288"
                        z3="-0.00179619"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.28753506"
                        y3="0.33181246"
                        z3="0.02789922"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29044041"
                        y3="0.33071566"
                        z3="0.03582324"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.57762441"
                        y3="-0.52061629"
                        z3="-0.01134401"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5796939"
                        y3="-0.52322482"
                        z3="0.00224362"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.85977569"
                        y3="0.35139018"
                        z3="0.01839571"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.86235176"
                        y3="0.34772802"
                        z3="0.04198224"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.11733457"
                        y3="-0.51822961"
                        z3="-0.02989372"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.11989147"
                        y3="-0.52222363"
                        z3="-0.00106409"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.00356165"
                        y3="-1.15042858"
                        z3="-0.91615414"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.00183978"
                        y3="-1.22101728"
                        z3="0.85964759"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.29159927"
                        y3="0.96109125"
                        z3="0.9419988"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.28528526"
                        y3="1.03164369"
                        z3="-0.83336235"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.29033316"
                        y3="0.95841293"
                        z3="0.95100514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.29325984"
                        y3="1.03199723"
                        z3="-0.82414695"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57335215"
                        y3="-1.14812522"
                        z3="-0.92686142"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.58058312"
                        y3="-1.21983034"
                        z3="0.85056023"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.57696873"
                        y3="-1.22410418"
                        z3="0.86275541"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.58035233"
                        y3="-1.148957"
                        z3="-0.91442292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.85707183"
                        y3="1.04877145"
                        z3="-0.8408136"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.87007185"
                        y3="0.96962552"
                        z3="0.93618414"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86760405"
                        y3="0.96320317"
                        z3="0.96169198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.86540604"
                        y3="1.04765427"
                        z3="-0.81512377"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.21027801"
                        y3="-1.18194857"
                        z3="0.84438557"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.19618324"
                        y3="-1.10115661"
                        z3="-0.96132808"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.20415436"
                        y3="-1.10294097"
                        z3="-0.9334224"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.20802592"
                        y3="-1.18786249"
                        z3="0.87224999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.90429999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29BrBrCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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">000020677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H18Br2)]</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">#pfreq=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="6.80919"
                        y3="0.61505"
                        z3="0.00777"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-6.81268"
                        y3="0.60968"
                        z3="0.04944"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0012"
                        y3="-0.52071"
                        z3="-0.0018"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.28754"
                        y3="0.33181"
                        z3="0.0279"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29044"
                        y3="0.33072"
                        z3="0.03582"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.57762"
                        y3="-0.52062"
                        z3="-0.01134"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.57969"
                        y3="-0.52323"
                        z3="0.00224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.85978"
                        y3="0.35139"
                        z3="0.0184"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.86235"
                        y3="0.34773"
                        z3="0.04198"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.11733"
                        y3="-0.51823"
                        z3="-0.02989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.11989"
                        y3="-0.52222"
                        z3="-0.00106"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.00356"
                        y3="-1.15043"
                        z3="-0.91615"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.00184"
                        y3="-1.22102"
                        z3="0.85965"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2916"
                        y3="0.96109"
                        z3="0.9420"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.28529"
                        y3="1.03164"
                        z3="-0.83336"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.29033"
                        y3="0.95841"
                        z3="0.95101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.29326"
                        y3="1.0320"
                        z3="-0.82415"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57335"
                        y3="-1.14813"
                        z3="-0.92686"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.58058"
                        y3="-1.21983"
                        z3="0.85056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.57697"
                        y3="-1.2241"
                        z3="0.86276"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.58035"
                        y3="-1.14896"
                        z3="-0.91442"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.85707"
                        y3="1.04877"
                        z3="-0.84081"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.87007"
                        y3="0.96963"
                        z3="0.93618"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8676"
                        y3="0.9632"
                        z3="0.96169"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.86541"
                        y3="1.04765"
                        z3="-0.81512"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.21028"
                        y3="-1.18195"
                        z3="0.84439"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.19618"
                        y3="-1.10116"
                        z3="-0.96133"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.20415"
                        y3="-1.10294"
                        z3="-0.93342"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.20803"
                        y3="-1.18786"
                        z3="0.87225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 Br 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.90429999999986</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/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29BrBrCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-8060.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=000020677-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">000020677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000527 0.000162 0.024234 0.006826</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.265174e-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">526.9672840870</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="6.809189"
                                 y3="0.615052"
                                 z3="0.007774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-6.812683"
                                 y3="0.60968"
                                 z3="0.049436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.001197"
                                 y3="-0.520713"
                                 z3="-0.001796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.287535"
                                 y3="0.331812"
                                 z3="0.027899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.29044"
                                 y3="0.330716"
                                 z3="0.035823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.577624"
                                 y3="-0.520616"
                                 z3="-0.011344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.579694"
                                 y3="-0.523225"
                                 z3="0.002244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.859776"
                                 y3="0.35139"
                                 z3="0.018396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.862352"
                                 y3="0.347728"
                                 z3="0.041982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.117335"
                                 y3="-0.51823"
                                 z3="-0.029894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.119891"
                                 y3="-0.522224"
                                 z3="-0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.003562"
                                 y3="-1.150429"
                                 z3="-0.916154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.00184"
                                 y3="-1.221017"
                                 z3="0.859648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.291599"
                                 y3="0.961091"
                                 z3="0.941999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.285285"
                                 y3="1.031644"
                                 z3="-0.833362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.290333"
                                 y3="0.958413"
                                 z3="0.951005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.29326"
                                 y3="1.031997"
                                 z3="-0.824147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.573352"
                                 y3="-1.148125"
                                 z3="-0.926861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.580583"
                                 y3="-1.21983"
                                 z3="0.85056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.576969"
                                 y3="-1.224104"
                                 z3="0.862755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.580352"
                                 y3="-1.148957"
                                 z3="-0.914423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.857072"
                                 y3="1.048771"
                                 z3="-0.840814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.870072"
                                 y3="0.969626"
                                 z3="0.936184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.867604"
                                 y3="0.963203"
                                 z3="0.961692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.865406"
                                 y3="1.047654"
                                 z3="-0.815124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.210278"
                                 y3="-1.181949"
                                 z3="0.844386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.196183"
                                 y3="-1.101157"
                                 z3="-0.961328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.204154"
                                 y3="-1.102941"
                                 z3="-0.933422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.208026"
                                 y3="-1.187862"
                                 z3="0.87225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.90429999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29BrBrCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 13.621937 0.000000 6.904449 6.904836 0.000000 5.528950 8.105011 1.545481 0.000000 8.104667 5.529301 1.545475 2.577987 0.000000 4.381352 9.458284 2.578839 1.546772 3.960923 0.000000 9.457633 4.382225 2.578501 3.960708 1.546777 5.157337 0.000000 2.961194 10.675629 3.958293 2.572333 5.150287 1.550868 6.498614 0.000000 10.674944 2.961947 3.957856 5.149931 2.571976 6.498473 1.550919 7.722165 0.000000 2.036693 11.983480 5.118610 3.923427 6.464102 2.539780 7.697098 1.529714 9.021631 0.000000 11.983173 2.036983 5.118694 6.464157 3.923463 7.697522 2.540199 9.022084 1.529730 10.237267 0.000000 7.098179 7.098907 1.110224 2.180643 2.180850 2.806754 2.805939 4.249026 4.248854 5.235334 5.235347 0.000000 7.101890 7.102508 1.110189 2.180848 2.180952 2.807820 2.808269 4.250158 4.249885 5.239607 5.240350 1.777213 0.000000 5.606810 8.160854 2.181241 1.109769 2.808105 2.181325 4.251264 2.796482 5.267775 4.215356 6.648067 3.096561 2.536110 0.000000 5.603086 8.156867 2.180906 1.109748 2.807337 2.180680 4.248990 2.795754 5.266131 4.210971 6.643305 2.535631 3.096449 1.776774 0.000000 8.161485 5.606317 2.181173 2.808942 1.109757 4.251439 2.181250 5.268952 2.795450 6.648372 4.214764 3.096656 2.535345 2.581949 3.134188 0.000000 8.155711 5.604064 2.180962 2.806554 1.109663 4.249117 2.180952 5.265632 2.796183 6.643024 4.211434 2.536685 3.096534 3.131421 2.578561 1.776679 0.000000 4.682377 9.598994 2.806723 2.180620 4.247661 1.109936 5.273293 2.190192 6.677913 2.770048 7.773985 2.576937 3.132028 3.095855 2.533624 4.784553 4.440064 0.000000 4.685957 9.603247 2.807288 2.180903 4.248860 1.109859 5.275733 2.190334 6.680004 2.775347 7.778767 3.131118 2.578759 2.535006 3.095565 4.442839 4.783516 1.778881 0.000000 9.602783 4.686739 2.806565 4.248794 2.180926 5.275298 1.109828 6.680330 2.190099 7.778007 2.775837 3.129276 2.578813 4.443779 4.783536 2.535074 3.095729 5.452917 5.157568 0.000000 9.598211 4.683423 2.807066 4.247493 2.180888 5.274000 1.109874 6.678057 2.190502 7.773969 2.770610 2.576791 3.133726 4.784413 4.439002 3.095962 2.534032 5.153719 5.454855 1.778769 0.000000 3.102130 10.715830 4.248938 2.805568 5.270766 2.188146 6.679362 1.106612 7.801301 2.168259 9.151998 4.443720 4.786055 3.125342 2.571855 5.451106 5.150386 2.545917 3.104307 7.033135 6.802636 0.000000 3.102592 10.725537 4.252957 2.810923 5.277285 2.188390 6.685831 1.106642 7.808760 2.168568 9.160976 4.788615 4.446121 2.578494 3.133092 5.160438 5.455516 3.104398 2.542407 6.810446 7.037124 1.778807 0.000000 10.724974 3.103334 4.251990 5.276939 2.810524 6.685019 2.188315 7.808747 1.106663 9.160077 2.168321 4.787961 4.444528 5.159241 5.457029 2.577298 3.133879 7.036352 6.808605 2.541621 3.104520 7.932652 7.737721 0.000000 10.715003 3.102536 4.248928 5.270286 2.805096 6.679683 2.188334 7.801152 1.106588 9.151951 2.168166 4.444729 4.786159 5.448823 5.150748 3.123808 2.572209 6.803788 7.033261 3.104228 2.546826 7.722521 7.931632 1.778823 0.000000 2.546694 12.181686 5.320971 4.283227 6.723189 2.846138 7.863001 2.203916 9.235604 1.101602 10.385683 5.503147 5.208607 4.467459 4.808368 6.844740 7.069764 3.176765 2.629975 7.787383 7.986765 3.105991 2.536504 9.328632 9.491741 0.000000 2.546826 12.172160 5.316989 4.278960 6.717205 2.845408 7.856637 2.203573 9.228378 1.101631 10.376833 5.200175 5.505590 4.808461 4.456494 7.069210 6.832425 2.623478 3.184083 7.985254 7.776823 2.535731 3.106005 9.492725 9.314030 1.807575 0.000000 12.172007 2.546850 5.317676 6.717491 4.279248 7.857824 2.845933 9.229077 2.203698 10.377446 1.101646 5.200837 5.507396 7.069105 6.832224 4.808143 4.457016 7.777640 7.987389 3.184813 2.624274 9.313660 9.493816 3.105926 2.536001 10.565379 10.400375 0.000000 12.182417 2.546194 5.321664 6.724184 4.284060 7.863988 2.847241 9.237066 2.204137 10.386306 1.101598 5.503293 5.209987 6.846020 7.070955 4.467775 4.809463 7.986753 7.788705 2.631324 3.177796 9.492793 9.331168 2.536102 3.106025 10.418343 10.564899 1.807672 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H18Br2</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="-6.81085"
                                 y3="-0.388976"
                                 z3="-0.00364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="6.811087"
                                 y3="-0.389072"
                                 z3="-0.003142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.00007"
                                 y3="0.744425"
                                 z3="0.005864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.289047"
                                 y3="-0.108238"
                                 z3="0.009629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.28894"
                                 y3="-0.108178"
                                 z3="0.009765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.578908"
                                 y3="0.74542"
                                 z3="0.004142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.578428"
                                 y3="0.746035"
                                 z3="0.002167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.861313"
                                 y3="-0.126715"
                                 z3="0.00725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.860852"
                                 y3="-0.126152"
                                 z3="0.007523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.118664"
                                 y3="0.744432"
                                 z3="-0.006775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.118603"
                                 y3="0.744403"
                                 z3="-0.008881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.000216"
                                 y3="1.40574"
                                 z3="-0.885909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.000224"
                                 y3="1.414166"
                                 z3="0.891283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.290601"
                                 y3="-0.769108"
                                 z3="0.901165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.28968"
                                 y3="-0.777514"
                                 z3="-0.875589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.291347"
                                 y3="-0.767506"
                                 z3="0.902426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.288881"
                                 y3="-0.778948"
                                 z3="-0.874215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.577151"
                                 y3="1.40457"
                                 z3="-0.888873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.578983"
                                 y3="1.414056"
                                 z3="0.889983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.578584"
                                 y3="1.416384"
                                 z3="0.886673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.576567"
                                 y3="1.403451"
                                 z3="-0.892048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.861484"
                                 y3="-0.793613"
                                 z3="-0.875833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.869083"
                                 y3="-0.776675"
                                 z3="0.902877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.868637"
                                 y3="-0.773425"
                                 z3="0.90512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.861036"
                                 y3="-0.795668"
                                 z3="-0.873548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.208699"
                                 y3="1.377188"
                                 z3="0.890465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.200093"
                                 y3="1.359608"
                                 z3="-0.917004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.200281"
                                 y3="1.357356"
                                 z3="-0.920605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.209643"
                                 y3="1.379058"
                                 z3="0.886912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 Br 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.90429999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29BrBrCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2636863 0.0579206 0.0574786</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= 5050 NPrTT= 23691 LenC2= 4580 LenP2D= 14958.</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= 148 RedAO= T EigKep= 1.41D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 144 144 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">-379.752046484235</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-379.810131069224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058084584989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.012201013480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202069944256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.011703783732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000497229748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014312706725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002608922993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014373810134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061103409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014376199554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002389419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014376427922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014376432788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014376433136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014376433196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.014376433207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-380.014376433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.601455704877e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.923242249002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.561150179938e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62532095.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86344 IEndB=       86344 NGot=   939524096 MDV=   878645902</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645902 LenY=   878623557</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=  11026 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523654 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=62454408.</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= 11026 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 5.02D-15 1.11D-09 XBig12= 1.86D+02 7.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 5.02D-15 1.11D-09 XBig12= 3.15D+01 1.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 5.02D-15 1.11D-09 XBig12= 8.40D-02 5.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 3 Test12= 5.02D-15 1.11D-09 XBig12= 1.63D-05 6.23D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 5.02D-15 1.11D-09 XBig12= 9.17D-10 3.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 5.02D-15 1.11D-09 XBig12= 3.86D-14 3.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 387 with 90 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 131.11 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">201.821 -0.004 105.503 0.023 -0.091 86.002</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">251.721 -0.016 178.570 0.062 -0.134 146.765</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">PT1000.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T15:10:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.95346 -9.95345 -9.91144 -9.91143 -9.90783 -9.90781 -9.90214 -9.90213 -9.90084 -0.76050 -0.75794 -0.73681 -0.71625 -0.68791 -0.65070 -0.60647 -0.56437 -0.54088 -0.52965 -0.52667 -0.44935 -0.44144 -0.41886 -0.39705 -0.39595 -0.39023 -0.37529 -0.37362 -0.35728 -0.33946 -0.33532 -0.32604 -0.31248 -0.30782 -0.30520 -0.29521 -0.29379 -0.28806 -0.27990 -0.23884 -0.23777 -0.23775 -0.23709</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.05355 -0.05191 0.03912 0.03930 0.04230 0.04244 0.04649 0.04765 0.07354 0.08062 0.09891 0.10664 0.10722 0.11332 0.12854 0.13872 0.14711 0.14760 0.15308 0.15454 0.15584 0.16817 0.17397 0.17780 0.17985 0.18064 0.18239 0.19972 0.20089 0.20720 0.21708 0.22273 0.22885 0.24394 0.24738 0.28549 0.28713 0.28868 0.29312 0.29314 0.30375 0.31226 0.32023 0.33259 0.35925 0.36129 0.36153 0.37857 0.40094 0.40113 0.42014 0.42978 0.43243 0.44543 0.45413 0.45894 0.46483 0.46560 0.48221 0.48360 0.49349 0.49376 0.51548 0.53466 0.55102 0.57716 0.74698 0.75332 0.83106 0.87036 0.91993 0.93336 0.96071 0.96246 0.96745 0.98591 1.00319 1.00408 1.02563 1.07676 1.09609 1.09767 1.10465 1.11688 1.12074 1.14952 1.15168 1.15832 1.16638 1.21351 1.26691 1.30825 1.41309 1.52143 6.46114 6.66766 22.45753 22.50982 22.54663 22.57713 22.60843 22.63522 22.65613 22.66831 22.67536</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br Br C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.047313 -0.047449 -0.380740 -0.377048 -0.377046 -0.375908 -0.376018 -0.313798 -0.313665 -0.695371 -0.695460 0.195000 0.195280 0.199103 0.198859 0.199101 0.198979 0.197982 0.198488 0.198505 0.198127 0.227107 0.227277 0.227196 0.227134 0.277957 0.277862 0.277858 0.278001</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Br Br C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.047313 -0.047449 0.009539 0.020913 0.021035 0.020562 0.020615 0.140587 0.140665 -0.139552 -0.139601</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">-5.03518131e-04 8.91124258e-01 -3.97395471e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.01820817e+02 -3.50036211e-03 1.05502599e+02 2.30493668e-02 -9.14413875e-02 8.60020546e+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">-2.7332 -0.0004 -0.0003 -0.0001 5.8936 18.4036 24.6213 44.5611 50.6129</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">24.5979 34.6748 44.5520 70.7991 80.6433 91.2937 106.5217 114.0683 132.7375 153.6358 160.4404 181.6311 216.2753 310.3406 347.1204 440.3498 468.7577 614.1732 624.5826 728.2946 735.4327 746.4635 761.7471 798.3789 858.2343 927.4672 981.5658 988.9148 992.0846 1026.2762 1038.3120 1046.6815 1062.1463 1068.6519 1068.8922 1079.4849 1092.6087 1192.5906 1198.6264 1217.4818 1223.6635 1240.2566 1255.8081 1272.4333 1279.0106 1286.8230 1291.5316 1301.5394 1302.5613 1304.1376 1330.0918 1344.4435 1353.6831 1357.3534 1450.8508 1450.9535 1463.5948 1464.6928 1468.1079 1470.1526 1477.5667 1485.5875 1490.6613 2954.0323 2956.7219 2958.4702 2964.0494 2970.0252 2990.2085 2996.9346 2997.0851 2998.3686 3007.6042 3025.6762 3041.2785 3043.9093 3044.0053 3059.2244 3060.4554 3128.6427 3128.6924</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">7.4907 3.3464 3.4806 2.0351 5.0836 2.2444 17.0077 2.2135 1.9568 2.1801 2.0251 4.2645 5.8829 3.9289 4.0691 3.5085 3.2924 5.1282 4.6954 1.0635 1.0740 1.0844 1.1320 1.2086 1.2569 1.2558 5.5075 5.1634 1.2009 4.2314 3.9798 1.1010 1.0160 2.9234 2.6798 2.3096 4.0588 1.7503 1.1589 1.1979 1.4683 1.2276 1.3138 1.2604 1.1451 1.0687 1.0792 1.1125 1.0979 1.2977 1.3609 1.4569 1.5246 1.6178 1.1018 1.1021 1.0736 1.0711 1.0637 1.0867 1.0976 1.1007 1.1009 1.0588 1.0584 1.0589 1.0593 1.0586 1.0971 1.0595 1.0595 1.0993 1.1024 1.1047 1.1049 1.0563 1.0563 1.1043 1.1042 1.1111 1.1111</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0027 0.0024 0.0041 0.0060 0.0195 0.0110 0.1137 0.0170 0.0203 0.0303 0.0307 0.0829 0.1621 0.2229 0.2889 0.4008 0.4262 1.1397 1.0792 0.3323 0.3423 0.3560 0.3870 0.4539 0.5455 0.6365 3.1264 2.9751 0.6964 2.6258 2.5279 0.7107 0.6754 1.9670 1.8039 1.5857 2.8548 1.4667 0.9810 1.0462 1.2954 1.1125 1.2207 1.2024 1.1037 1.0426 1.0606 1.1104 1.0975 1.3004 1.4185 1.5516 1.6461 1.7561 1.3665 1.3670 1.3550 1.3538 1.3508 1.3839 1.4118 1.4312 1.4413 5.4439 5.4516 5.4604 5.4835 5.5020 5.7796 5.6068 5.6072 5.8229 5.8752 5.9586 6.0215 5.7661 5.7665 6.0893 6.0936 6.4081 6.4082</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.8715 0.0440 0.0001 0.0015 1.0879 1.6267 0.0007 0.0043 0.0000 0.0001 0.1080 1.3127 7.1192 0.0383 0.3090 1.2643 7.8248 71.2510 5.7953 13.6666 0.0003 14.7207 0.0008 3.1743 0.0003 1.8570 0.0004 13.3019 0.0162 0.9786 0.1251 2.9807 0.0016 10.1436 0.2897 1.9086 0.0731 0.4898 5.5899 22.7969 0.0025 55.7794 1.5773 12.7917 0.0034 0.0052 0.8629 0.1739 0.0678 39.3129 3.2717 5.0881 0.1303 2.6011 0.9221 4.5280 0.1106 1.3740 0.0272 0.4659 2.6986 0.0143 30.9928 1.1799 0.3241 5.1533 0.1913 139.3580 0.9324 1.8185 50.0833 0.0430 2.8091 0.0123 78.8720 13.1969 37.6492 0.1006 130.3816 6.6983 32.3991</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">35 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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