<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.1695"
                        y3="1.5671"
                        z3="-0.1250"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-5.1667"
                        y3="1.5674"
                        z3="0.1250"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0013"
                        y3="-1.5575"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1657"
                        y3="-0.8535"
                        z3="-0.0278"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1835"
                        y3="-0.8411"
                        z3="0.0282"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3001"
                        y3="0.2381"
                        z3="-0.8855"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2974"
                        y3="0.2382"
                        z3="0.8854"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2251"
                        y3="-1.2242"
                        z3="0.8006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2224"
                        y3="-1.2242"
                        z3="-0.8007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4938"
                        y3="0.9592"
                        z3="-0.9150"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4910"
                        y3="0.9593"
                        z3="0.9149"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4189"
                        y3="-0.5032"
                        z3="0.7713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4161"
                        y3="-0.5030"
                        z3="-0.7714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5532"
                        y3="0.5886"
                        z3="-0.0865"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5504"
                        y3="0.5888"
                        z3="0.0865"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5006"
                        y3="0.5353"
                        z3="-1.5590"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4962"
                        y3="0.5320"
                        z3="1.5572"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1259"
                        y3="-2.0735"
                        z3="1.4710"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1189"
                        y3="-2.0737"
                        z3="-1.4689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5840"
                        y3="1.8043"
                        z3="-1.5926"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5812"
                        y3="1.8044"
                        z3="1.5926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2344"
                        y3="-0.8050"
                        z3="1.4235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.2317"
                        y3="-0.8047"
                        z3="-1.4236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 Br 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.93579999999986</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/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s6;s7;s8;s9;s10;s11;s12;s13;/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-5152.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=000016305.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000016305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">14 15 4 5 6 8 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8898 1.8899 1.361 1.3848 1.3947 1.395 1.383 1.3832 1.3949 1.0868 1.3948 1.0861 1.3949 1.0865 1.395 1.0858 1.395 1.087 1.3949 1.087 1.3949 1.087 1.395 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 1 1 10 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">5 6 8 8 7 9 9 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 10 12 12 11 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">117.6975 119.9906 120.0105 119.9989 119.1307 119.1515 121.7178 120.004 121.6165 118.3632 119.1465 122.2593 118.5773 120.0069 120.3166 119.6766 119.1405 120.9251 119.9344 119.9987 119.0861 120.9146 120.0017 119.086 120.9117 119.9902 119.0754 120.9343 119.9954 119.0758 120.9288 119.9904 120.0082 120.0013 119.9932 120.0087 119.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 5 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 16 16 5 5 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">6 8 7 9 10 16 10 16 12 18 12 18 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 1 12 1 12 2 13 2 13 1 10 1 10 2 11 2 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-45.0004 135.0518 -45.0056 135.0481 -179.9484 -1.4362 -0.0006 178.5116 179.9507 -0.0729 0.0029 179.9793 -179.9456 -1.4611 -0.0007 178.4838 179.9536 -0.0659 0.0087 179.9893 -0.0057 179.7042 -178.5658 1.1441 -0.0057 179.6978 -178.5464 1.1571 0.0011 179.9735 -179.9755 -0.0031 -0.0102 179.9713 -179.991 -0.0095 -179.9191 0.0097 0.3764 -179.6948 -179.9186 0.0041 0.3835 -179.6939 179.9213 -0.0074 -0.0505 -179.9792 179.9266 0.0039 -0.0545 -179.9772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5460 NPrTT= 27337 LenC2= 5145 LenP2D= 17637.</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= 168 RedAO= T EigKep= 6.70D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 6 out of a maximum of 123</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="63">0.01472 0.02031 0.02152 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02160 0.02168 0.02192 0.02205 0.02208 0.02234 0.02265 0.02379 0.02747 0.14147 0.15638 0.15998 0.15999 0.16000 0.16000 0.16003 0.16024 0.18186 0.18760 0.21578 0.22000 0.22525 0.22784 0.23226 0.23955 0.24173 0.24916 0.25000 0.25013 0.30177 0.35159 0.35162 0.35166 0.35174 0.35210 0.35255 0.35305 0.35685 0.42287 0.42473 0.42602 0.43148 0.45602 0.46459 0.46469 0.46604 0.46749 0.47211 0.48324 0.49401 0.52094 0.54822</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24550780D-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">0.00239491 0.00000259 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000280 0.00000237 0.00000237</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">3.71070 3.71083 2.67866 2.67784 2.67278 2.66734 2.67288 2.66744 2.66872 2.06732 2.66868 2.06732 2.66763 2.06637 2.66745 2.06641 2.66554 2.06636 2.66545 2.06636 2.66579 2.06615 2.66580 2.06615 2.11438 2.14781 2.02190 2.11038 2.14876 2.02133 2.11007 2.08384 2.10699 2.09226 2.08394 2.10701 2.09214 2.08967 2.08170 2.11181 2.08988 2.08150 2.11179 2.08444 2.09424 2.10447 2.08453 2.09412 2.10449 2.08018 2.09760 2.10539 2.08021 2.09755 2.10542 2.08167 2.08374 2.11777 2.08175 2.08378 2.11765 -0.63343 2.59212 -0.62097 2.60361 -3.06668 0.06021 -0.01318 3.11372 3.06862 -0.06986 0.00904 -3.12944 -3.06735 0.05961 -0.01284 3.11413 3.06939 -0.06913 0.00880 -3.12972 0.00606 3.13750 -3.12096 0.01047 0.00589 3.13743 -3.12120 0.01034 0.00215 3.13990 3.14058 -0.00486 0.00214 3.13996 3.14061 -0.00475 -3.13951 0.00512 0.01231 -3.12625 -3.13956 0.00504 0.01214 -3.12644 3.13537 -0.00926 -0.00236 3.13619 3.13553 -0.00908 -0.00228 3.13629</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">-0.00004 -0.00005 -0.00049 -0.00029 0.00007 0.00019 0.00005 0.00023 0.00011 0.00005 0.00014 0.00004 -0.00007 0.00005 -0.00004 0.00005 0.00005 0.00007 0.00005 0.00007 0.00022 0.00006 0.00023 0.00006 -0.00003 -0.00004 0.00011 -0.00008 -0.00007 0.00013 -0.00006 0.00003 0.00004 -0.00008 0.00002 0.00006 -0.00008 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00007 0.00001 0.00005 -0.00006 0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00005 -0.00002 0.00008 0.00003 -0.00011 0.00007 0.00003 -0.00010 0.00004 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">-0.00030 -0.00035 -0.00055 -0.00043 -0.00014 0.00023 -0.00027 0.00015 0.00019 -0.00002 0.00023 -0.00004 -0.00007 0.00000 -0.00004 -0.00002 0.00007 0.00002 0.00008 0.00002 0.00027 0.00002 0.00029 0.00002 0.00059 0.00002 0.00035 -0.00027 -0.00006 0.00030 -0.00014 0.00003 0.00043 -0.00047 -0.00005 0.00053 -0.00049 0.00020 -0.00011 -0.00009 0.00014 -0.00004 -0.00011 0.00038 -0.00037 -0.00001 0.00041 -0.00039 -0.00002 0.00020 -0.00022 0.00001 0.00020 -0.00021 0.00001 0.00028 0.00026 -0.00054 0.00029 0.00027 -0.00056 0.00065 -0.00067 0.00042 -0.00093 -0.00124 -0.00159 0.00017 -0.00018 0.00084 0.00124 -0.00048 -0.00007 -0.00127 -0.00167 0.00016 -0.00023 0.00090 0.00122 -0.00044 -0.00012 0.00006 0.00021 0.00041 0.00055 0.00005 0.00020 0.00043 0.00058 0.00055 0.00022 0.00014 -0.00019 0.00050 0.00018 0.00018 -0.00015 0.00018 0.00001 0.00004 -0.00013 0.00015 0.00002 0.00001 -0.00012 -0.00049 -0.00032 -0.00015 0.00001 -0.00043 -0.00030 -0.00010 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">-0.00028 -0.00032 -0.00070 -0.00049 0.00015 0.00024 0.00018 0.00034 0.00011 0.00009 0.00016 0.00008 -0.00023 0.00012 -0.00021 0.00012 -0.00008 0.00017 -0.00009 0.00017 0.00027 0.00013 0.00029 0.00013 0.00016 0.00019 -0.00005 -0.00023 0.00012 0.00003 -0.00025 0.00014 0.00022 -0.00036 0.00015 0.00025 -0.00040 0.00005 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00020 0.00016 0.00004 -0.00018 0.00015 0.00018 -0.00015 -0.00003 0.00019 -0.00014 -0.00005 0.00019 -0.00001 -0.00018 0.00018 -0.00001 -0.00017 0.00172 0.00305 0.00101 0.00238 0.00113 0.00087 -0.00026 -0.00051 -0.00048 -0.00072 0.00080 0.00056 0.00107 0.00076 -0.00035 -0.00066 -0.00050 -0.00063 0.00081 0.00068 -0.00036 -0.00007 -0.00010 0.00018 -0.00027 -0.00003 0.00003 0.00027 -0.00072 -0.00011 -0.00048 0.00013 -0.00064 -0.00008 -0.00051 0.00005 0.00016 0.00043 -0.00012 0.00015 0.00018 0.00044 -0.00006 0.00019 0.00038 0.00011 -0.00023 -0.00051 0.00028 0.00002 -0.00028 -0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">-0.00058 -0.00067 -0.00125 -0.00092 0.00000 0.00047 -0.00009 0.00049 0.00031 0.00007 0.00039 0.00004 -0.00030 0.00012 -0.00025 0.00010 -0.00001 0.00018 -0.00001 0.00019 0.00055 0.00015 0.00058 0.00015 0.00075 0.00020 0.00030 -0.00050 0.00006 0.00032 -0.00038 0.00016 0.00065 -0.00082 0.00010 0.00079 -0.00089 0.00025 -0.00015 -0.00010 0.00018 -0.00005 -0.00013 0.00043 -0.00057 0.00015 0.00044 -0.00057 0.00013 0.00039 -0.00036 -0.00002 0.00039 -0.00035 -0.00004 0.00047 0.00025 -0.00073 0.00047 0.00026 -0.00073 0.00237 0.00238 0.00144 0.00145 -0.00012 -0.00073 -0.00008 -0.00070 0.00035 0.00052 0.00032 0.00049 -0.00021 -0.00091 -0.00019 -0.00089 0.00039 0.00058 0.00037 0.00057 -0.00030 0.00014 0.00030 0.00073 -0.00022 0.00017 0.00045 0.00085 -0.00017 0.00011 -0.00035 -0.00006 -0.00014 0.00009 -0.00033 -0.00010 0.00034 0.00045 -0.00009 0.00002 0.00034 0.00046 -0.00006 0.00007 -0.00011 -0.00021 -0.00039 -0.00049 -0.00015 -0.00028 -0.00039 -0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">3.71012 3.71016 2.67741 2.67692 2.67278 2.66781 2.67278 2.66794 2.66902 2.06739 2.66907 2.06737 2.66733 2.06650 2.66721 2.06651 2.66553 2.06654 2.66544 2.06655 2.66634 2.06629 2.66638 2.06630 2.11513 2.14801 2.02220 2.10987 2.14882 2.02165 2.10969 2.08401 2.10764 2.09144 2.08404 2.10780 2.09124 2.08992 2.08155 2.11171 2.09006 2.08145 2.11167 2.08486 2.09366 2.10462 2.08497 2.09355 2.10462 2.08057 2.09724 2.10537 2.08060 2.09720 2.10538 2.08215 2.08399 2.11704 2.08222 2.08404 2.11693 -0.63106 2.59450 -0.61953 2.60506 -3.06680 0.05949 -0.01326 3.11302 3.06897 -0.06934 0.00937 -3.12895 -3.06757 0.05870 -0.01303 3.11324 3.06978 -0.06856 0.00918 -3.12916 0.00577 3.13763 -3.12066 0.01121 0.00566 3.13760 -3.12075 0.01118 0.00198 3.14001 3.14024 -0.00492 0.00200 3.14006 3.14028 -0.00485 -3.13916 0.00557 0.01222 -3.12624 -3.13923 0.00550 0.01209 -3.12637 3.13527 -0.00947 -0.00275 3.13570 3.13537 -0.00936 -0.00267 3.13578</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">0.000488 0.000080 0.006837 0.002396</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.264825e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">14 15 4 5 6 8 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.9636 1.9637 1.4175 1.4171 1.4144 1.4115 1.4144 1.4116 1.4122 1.094 1.4122 1.094 1.4117 1.0935 1.4116 1.0935 1.4105 1.0935 1.4105 1.0935 1.4107 1.0934 1.4107 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 1 1 10 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">5 6 8 8 7 9 9 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 10 12 12 11 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">121.1451 123.0603 115.8464 120.9157 123.1149 115.8135 120.8982 119.3955 120.7215 119.8777 119.4012 120.723 119.8706 119.7294 119.2724 120.998 119.7415 119.2614 120.9969 119.4294 119.991 120.577 119.4348 119.9843 120.5784 119.1858 120.1836 120.6302 119.1871 120.1808 120.6318 119.2712 119.3894 121.3392 119.2755 119.3917 121.3326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 16 16 5 5 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">6 8 7 9 10 16 10 16 12 18 12 18 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 1 12 1 12 2 13 2 13 1 10 1 10 2 11 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-36.2931 148.5177 -35.579 149.1761 -175.7079 3.4501 -0.7549 178.403 175.8189 -4.0029 0.5182 -179.3036 -175.7464 3.4155 -0.7356 178.4263 175.8632 -3.9611 0.5044 -179.3199 0.3474 179.7653 -178.8177 0.6002 0.3373 179.7613 -178.8318 0.5922 0.1234 179.9032 179.9421 -0.2782 0.1224 179.9067 179.9436 -0.2721 -179.8805 0.2933 0.7051 -179.1211 -179.8838 0.2889 0.6957 -179.1316 179.6435 -0.5305 -0.1352 179.6907 179.6524 -0.5205 -0.1309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.1695"
                                 y3="1.5671"
                                 z3="-0.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.1667"
                                 y3="1.5674"
                                 z3="0.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0013"
                                 y3="-1.5575"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1657"
                                 y3="-0.8535"
                                 z3="-0.0278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.1835"
                                 y3="-0.8411"
                                 z3="0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.3001"
                                 y3="0.2381"
                                 z3="-0.8855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2974"
                                 y3="0.2382"
                                 z3="0.8854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2251"
                                 y3="-1.2242"
                                 z3="0.8006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2224"
                                 y3="-1.2242"
                                 z3="-0.8007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4938"
                                 y3="0.9592"
                                 z3="-0.9150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4910"
                                 y3="0.9593"
                                 z3="0.9149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4189"
                                 y3="-0.5032"
                                 z3="0.7713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4161"
                                 y3="-0.5030"
                                 z3="-0.7714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5532"
                                 y3="0.5886"
                                 z3="-0.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5504"
                                 y3="0.5888"
                                 z3="0.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5006"
                                 y3="0.5353"
                                 z3="-1.5590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.4962"
                                 y3="0.5320"
                                 z3="1.5572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1259"
                                 y3="-2.0735"
                                 z3="1.4710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.1189"
                                 y3="-2.0737"
                                 z3="-1.4689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5840"
                                 y3="1.8043"
                                 z3="-1.5926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5812"
                                 y3="1.8044"
                                 z3="1.5926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.2344"
                                 y3="-0.8050"
                                 z3="1.4235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.2317"
                                 y3="-0.8047"
                                 z3="-1.4236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.93579999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0160944 0.0955535 0.0900959</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.92909 -9.92879 -9.92691 -9.92666 -9.92415 -9.92405 -9.92204 -9.92196 -1.02659 -0.82600 -0.81782 -0.77594 -0.76268 -0.71054 -0.70741 -0.69973 -0.66277 -0.59305 -0.58581 -0.57680 -0.54486 -0.52285 -0.46745 -0.45535 -0.45230 -0.44094 -0.41975 -0.41629 -0.40452 -0.40094 -0.38521 -0.37235 -0.35676 -0.34660 -0.34610 -0.34338 -0.32561 -0.31790 -0.28415 -0.26635 -0.26230 -0.26073 -0.25579 -0.24912 -0.22536 -0.20378</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.06485 -0.05680 -0.05080 -0.04171 -0.03389 -0.03177 0.03849 0.03958 0.04551 0.04723 0.05493 0.05806 0.06948 0.08621 0.08873 0.09433 0.12316 0.13441 0.14211 0.14449 0.14836 0.16168 0.16622 0.16943 0.19024 0.19745 0.21002 0.22542 0.23091 0.26647 0.27335 0.27549 0.28692 0.29065 0.30054 0.30380 0.31890 0.32209 0.32247 0.34013 0.34161 0.34582 0.35681 0.36558 0.37258 0.37386 0.37588 0.38149 0.38574 0.38726 0.39104 0.40055 0.40646 0.41481 0.41904 0.42273 0.43210 0.44221 0.45002 0.45107 0.45847 0.46023 0.46540 0.51732 0.52205 0.54886 0.55571 0.57990 0.60671 0.62288 0.62811 0.63623 0.64730 0.64843 0.66517 0.68631 0.73992 0.74271 0.76075 0.76792 0.86572 0.88031 0.89686 0.90075 0.93874 0.94194 0.95395 0.96455 0.98657 1.00726 1.04303 1.05024 1.13725 1.15635 1.16913 1.17997 1.24073 1.30863 1.34220 1.44714 1.45009 1.79162 7.70121 7.79849 22.24928 22.29466 22.49276 22.50493 22.55420 22.55652 22.61303 22.62071 22.66813 22.68720 22.77068 22.77669 41.57056</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            delimiter="|"
                            dictRef="x:label"
                            size="168">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   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.21217 0.79224 1.05476 1.25386 1.36765 0.25821 0.43609 0.53834 0.01288 0.01960 0.02435 1.21229 0.79246 1.05400 1.25375 1.36801 0.25737 0.43521 0.53755 0.01276 0.01943 0.02412 1.13212 0.85955 0.93238 0.88556 0.97984 1.19204 1.33099 0.12899 0.36768 0.46610 1.17435 0.81398 0.77515 0.28045 0.81753 0.86217 0.89738 -0.02766 0.06365 0.02489 1.17437 0.81396 0.77622 0.27987 0.81074 0.86167 0.90199 -0.03176 0.05195 0.01898 1.17430 0.81405 0.75303 0.50704 0.92405 0.87166 0.85465 0.13989 0.11705 0.20181 1.17429 0.81404 0.75318 0.50627 0.92618 0.87309 0.85765 0.13929 0.11528 0.19987 1.17432 0.81408 0.75261 0.52271 0.90060 0.89196 0.85265 0.03923 0.21602 0.20024 1.17431 0.81408 0.75266 0.52189 0.90248 0.89376 0.85564 0.04104 0.21547 0.19841 1.17436 0.81406 0.75564 0.50643 0.89020 0.88744 0.85256 -0.07304 0.18660 0.14962 1.17436 0.81405 0.75573 0.50716 0.89019 0.88750 0.85245 -0.07537 0.18720 0.14931 1.17436 0.81408 0.75646 0.50116 0.92253 0.85683 0.85133 0.09599 0.01959 0.14233 1.17436 0.81408 0.75655 0.50177 0.92277 0.85664 0.85107 0.09588 0.01870 0.14266 1.17441 0.81403 0.74456 0.66772 0.81756 0.86613 0.89581 -0.00168 0.11251 0.18029 1.17441 0.81403 0.74465 0.66714 0.81847 0.86607 0.89499 -0.00095 0.11386 0.18190 0.51534 0.21074 0.51469 0.20674 0.51425 0.21905 0.51383 0.21509 0.51594 0.23132 0.51584 0.23044 0.51576 0.23078 0.51570 0.22994</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2123 -0.4315 0.0072</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4809</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.5720 -105.2264 -100.5364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0263 5.6105 0.0791</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4604 1.8852 6.5752 -0.0263 5.6105 0.0791</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.3727 -89.3470 0.0491 -0.6437 -55.9819 -0.0180 -0.4092 -31.1852 -0.1030 -21.8308</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7821.7392 -951.5331 -374.2118 -3.1429 147.7576 -0.2516 0.4670 34.5025 0.3018 -1406.1401 -1325.4959 -199.1494 0.2878 10.1556 0.0723</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="5.572718"
                                 y3="1.279897"
                                 z3="-0.090336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.571355"
                                 y3="1.279217"
                                 z3="0.103842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000525"
                                 y3="-1.38271"
                                 z3="-0.006599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.235176"
                                 y3="-0.686356"
                                 z3="-0.006416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.23364"
                                 y3="-0.68641"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.436029"
                                 y3="0.528308"
                                 z3="-0.702619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.431361"
                                 y3="0.529061"
                                 z3="0.695871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.305082"
                                 y3="-1.330888"
                                 z3="0.651003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.306879"
                                 y3="-1.331555"
                                 z3="-0.6514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.722777"
                                 y3="1.10982"
                                 z3="-0.725042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.718095"
                                 y3="1.110296"
                                 z3="0.724192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.592776"
                                 y3="-0.75303"
                                 z3="0.62491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.594448"
                                 y3="-0.75394"
                                 z3="-0.619505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.786254"
                                 y3="0.465427"
                                 z3="-0.059152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.78481"
                                 y3="0.465113"
                                 z3="0.064373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.610215"
                                 y3="1.011725"
                                 z3="-1.232831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.60303"
                                 y3="1.013419"
                                 z3="1.221282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.121901"
                                 y3="-2.274902"
                                 z3="1.171555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.126102"
                                 y3="-2.276021"
                                 z3="-1.172014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.889873"
                                 y3="2.046721"
                                 z3="-1.263531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.882547"
                                 y3="2.047754"
                                 z3="1.262527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.426525"
                                 y3="-1.24512"
                                 z3="1.132983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.430582"
                                 y3="-1.246725"
                                 z3="-1.122969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.93579999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 11.145764 0.000000 6.176230 6.176074 0.000000 4.763135 7.085513 1.417488 0.000000 7.085269 4.763426 1.417053 2.468824 0.000000 4.248761 7.093495 2.489398 1.414372 3.016032 0.000000 7.087947 4.248856 2.489705 3.013447 1.414425 3.190251 0.000000 4.247732 8.315665 2.397104 1.411496 3.655354 2.458486 4.174018 0.000000 8.320008 4.247743 2.396351 3.657656 1.411550 4.179842 2.458366 4.792331 0.000000 2.924712 8.337168 3.760255 2.440415 4.405164 1.412225 4.428672 2.832847 5.591349 0.000000 8.332454 2.924802 3.760322 4.403418 2.440513 4.430716 1.412203 5.585430 2.832664 5.630574 0.000000 2.926523 9.401214 3.701293 2.441576 4.867149 2.838259 5.185628 1.411650 6.063793 2.459568 6.580951 0.000000 9.404969 2.926622 3.700653 4.868852 2.441691 5.191991 2.838178 6.062303 1.411556 6.587266 2.459450 7.294159 0.000000 1.963616 9.394342 4.213088 2.799532 5.150686 2.437531 5.272344 2.434120 6.380139 1.410544 6.583010 1.410678 7.501707 0.000000 9.394207 1.963687 4.212866 5.150840 2.799752 5.277256 2.437540 6.376248 2.434055 6.586920 1.410498 7.498456 1.410679 7.572071 0.000000 5.099377 6.330091 2.758384 2.185897 2.793477 1.093977 2.849717 3.450976 3.786616 2.174946 3.862292 3.932077 4.601406 3.429750 4.614950 0.000000 6.319115 5.099370 2.759239 2.788454 2.185963 2.845081 1.093980 3.778638 3.450934 3.854668 2.174852 4.591381 3.932002 4.604955 3.429694 2.737634 0.000000 5.112446 8.541543 2.585400 2.167343 3.892984 3.441066 4.551281 1.093477 4.881307 3.926127 5.923280 2.185953 6.180442 3.434256 6.604753 4.343752 4.270922 0.000000 8.549059 5.112465 2.584325 3.896645 2.167289 4.557782 3.440952 4.883857 1.093497 5.930880 3.925964 6.184982 2.185872 6.611350 3.434207 4.277897 4.343734 4.851582 0.000000 3.026890 8.605297 4.657167 3.433375 5.105884 2.175744 4.981527 3.926279 6.228458 1.093469 6.023058 3.449476 7.092594 2.180486 6.986859 2.503797 4.409351 5.019547 6.622271 0.000000 8.597171 3.027027 4.657345 5.103059 3.433415 4.982029 2.175653 6.220987 3.926098 6.020781 1.093471 7.083837 3.449397 6.980221 2.180461 4.415830 2.503547 6.613481 5.019386 6.300936 0.000000 3.030837 10.362867 4.572424 3.434408 5.799406 3.931609 6.136255 2.177196 6.966364 3.449747 7.533969 1.093357 8.224870 2.181079 8.455345 5.025400 5.514093 2.524526 7.022300 4.352103 8.017627 0.000000 10.369000 3.030975 4.571595 5.801855 3.434475 6.143661 3.931530 6.965862 2.177082 7.542029 3.449662 8.226365 1.093359 8.460471 2.181099 5.524699 5.025328 7.018335 2.524378 8.028425 4.352080 9.139895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2735657 0.0832780 0.0795503</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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5460 NPrTT= 27337 LenC2= 5103 LenP2D= 17350.</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= 168 RedAO= T EigKep= 7.50D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23.</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">-563.105427035191</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.166884189831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061457154640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.291223833277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124339643446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.289435287076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001788546200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309739042657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020303755581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309888759274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149716617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309928032030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039272755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309929806795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001774765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309930263547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000456752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309930284543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309930293049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309930293136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.309930293156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-563.309930293</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.437376759293e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.951243753023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.018551057991e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288910.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105284 IEndB=      105284 NGot=   939524096 MDV=   838648507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648507 LenY=   838619842</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=  14196 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">-8.35365565e-02 -1.69753656e-01 2.82788867e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023065794 0.014039433 -0.000467745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022842911 0.013898238 0.000463200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012047897 -0.038807588 0.000675985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017807178 0.012934983 0.000719604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007267923 -0.002187262 -0.001776611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656450 0.009123838 -0.010595084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082851 0.015627448 0.014683320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371907 -0.010692584 0.006827219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007515757 -0.010515709 -0.010327808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184439 0.008080466 -0.008159243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722125 0.009610814 0.009270450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008680229 -0.004960542 0.006185176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010275536 -0.005255028 -0.007288922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008003218 -0.004807853 0.001028649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007881893 -0.004802731 -0.001125249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005625684 0.000004296 -0.001372286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005812103 -0.000192365 0.001214352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002409714 -0.004143498 0.002677974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667006 -0.004163776 -0.002633417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001733587 0.003959835 -0.002871508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001867024 0.003939002 0.002794271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004379476 -0.000416885 0.002537592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004446825 -0.000272531 -0.002459917</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038807588</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009165307</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">-563.324604736869</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324642067312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037330443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324640816346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001250966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324642422988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001606642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324642440259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324642453105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324642453647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324642453758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324642453776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-563.324642454</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">5.428003576763e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.907082158016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.970202960673e+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=103288910.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105284 IEndB=      105284 NGot=   939524096 MDV=   838648507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648507 LenY=   838619842</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=  14196 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="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.820838 -9.989447 -9.989393 -9.972336 -9.972164 -9.936594 -9.936463 -9.935665 -9.935531 -9.933250 -9.933094 -9.930509 -9.930340 -1.001991 -0.816876 -0.808793 -0.763999 -0.752932 -0.707749 -0.707033 -0.696694 -0.663407 -0.589859 -0.586192 -0.570739 -0.543310 -0.516395 -0.464670 -0.448822 -0.445606 -0.436588 -0.423938 -0.415984 -0.404874 -0.403899 -0.377087 -0.373049 -0.353579 -0.346761 -0.343267 -0.340680 -0.323159 -0.320355 -0.283521 -0.265720 -0.261304 -0.261179 -0.255095 -0.251536 -0.229491 -0.205498 -0.069404 -0.063320 -0.059501 -0.053533 -0.052870 -0.046442 0.038896 0.039816 0.045598 0.047391 0.047452 0.052527 0.054534 0.073314 0.079415 0.088850 0.112972 0.134672 0.136575 0.136866 0.141514 0.145899 0.161698 0.163389 0.183466 0.196646 0.196974 0.215564 0.220795 0.244996 0.263693 0.275840 0.279313 0.287149 0.300058 0.301362 0.317149 0.319410 0.323926 0.336590 0.337278 0.339211 0.352608 0.353738 0.365523 0.365587 0.372857 0.377331 0.381062 0.387777 0.388495 0.390811 0.400191 0.407109 0.410717 0.416399 0.422988 0.425363 0.436390 0.443075 0.455466 0.457026 0.461193 0.493758 0.508786 0.524096 0.529688 0.576299 0.590535 0.594697 0.595690 0.615330 0.617770 0.637104 0.657153 0.699491 0.724265 0.729039 0.751732 0.770291 0.859882 0.878410 0.895450 0.895812 0.929055 0.934554 0.938692 0.943878 0.977284 0.982410 1.029503 1.039197 1.113720 1.154640 1.161346 1.173890 1.215130 1.299960 1.341681 1.427663 1.432057 1.783927 7.372655 7.462967 22.243070 22.276683 22.477396 22.485303 22.545345 22.547411 22.597142 22.598501 22.647623 22.675329 22.745285 22.746417 41.557288</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.115412 15.957056 15.957072 15.957515 15.957514 15.955150 15.955160 15.955250 15.955252 15.954557 15.954560 15.954503 15.954499 2.549167 1.434642 1.383214 0.984063 0.906651 1.606863 1.585945 1.513656 1.646902 1.632107 1.454717 1.587198 1.444646 1.344905 1.238791 1.339490 1.348561 1.384191 1.312817 1.316527 1.182238 1.187645 1.323535 1.329006 1.213611 1.310907 1.283803 1.294789 1.351297 1.591219 1.144192 1.059411 0.756877 0.758837 1.130761 1.155395 1.150009 1.578093 1.368154 1.498371 1.430881 1.428656 1.442384 1.660609 0.301589 0.290159 0.847260 0.467622 1.620215 0.415251 0.328338 1.522387 1.630153 1.439031 1.397339 1.270736 1.296433 1.347510 1.279114 1.767776 1.146277 1.328524 1.202316 0.956992 1.032044 1.580237 1.519989 1.957126 1.223570 1.356940 1.279086 1.358141 1.302921 1.324852 1.302958 1.340021 1.346938 1.493484 1.363740 1.702707 1.358846 1.667252 1.484033 1.510950 2.032252 1.761905 1.954874 1.631703 1.831440 1.939879 1.610488 1.628231 1.658870 1.786760 2.038303 1.958761 1.715833 1.827285 1.582876 1.054537 1.081962 1.956206 1.884364 2.020145 2.055411 2.227211 3.244371 2.210737 3.244172 2.180802 2.451655 1.846664 2.058253 2.211890 2.017618 2.382972 2.096532 2.257092 2.740540 2.677861 2.801276 2.800987 3.040942 2.902506 2.974353 2.973754 3.029475 2.771167 3.100683 3.018897 2.796223 2.568832 2.533228 2.659196 2.758995 2.760453 2.721220 2.869619 2.929919 5.502961 3.329465 3.357791 57.399658 57.404378 57.404013 57.399401 57.408253 57.406902 57.391802 57.389543 57.393922 57.398187 57.382117 57.381738 105.840175</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.428003576763D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT972S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T13:24:21.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br Br O C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.029856 0.033063 -0.275242 0.318095 0.342004 -0.357524 -0.359145 -0.364432 -0.369733 -0.143867 -0.142584 -0.134657 -0.134484 -0.271338 -0.274575 0.273924 0.278574 0.266693 0.271084 0.252744 0.253717 0.253463 0.254367</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="46">-9.93659 -9.93646 -9.93567 -9.93553 -9.93325 -9.93309 -9.93051 -9.93034 -1.00199 -0.81688 -0.80879 -0.76400 -0.75293 -0.70775 -0.70703 -0.69669 -0.66341 -0.58986 -0.58619 -0.57074 -0.54331 -0.51639 -0.46467 -0.44882 -0.44561 -0.43659 -0.42394 -0.41598 -0.40487 -0.40390 -0.37709 -0.37305 -0.35358 -0.34676 -0.34327 -0.34068 -0.32316 -0.32035 -0.28352 -0.26572 -0.26130 -0.26118 -0.25510 -0.25154 -0.22949 -0.20550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.06940 -0.06332 -0.05950 -0.05353 -0.05287 -0.04644 0.03890 0.03982 0.04560 0.04739 0.04745 0.05253 0.05453 0.07331 0.07941 0.08885 0.11297 0.13467 0.13658 0.13687 0.14151 0.14590 0.16170 0.16339 0.18347 0.19665 0.19697 0.21556 0.22080 0.24500 0.26369 0.27584 0.27931 0.28715 0.30006 0.30136 0.31715 0.31941 0.32393 0.33659 0.33728 0.33921 0.35261 0.35374 0.36552 0.36559 0.37286 0.37733 0.38106 0.38778 0.38849 0.39081 0.40019 0.40711 0.41072 0.41640 0.42299 0.42536 0.43639 0.44307 0.45547 0.45703 0.46119 0.49376 0.50879 0.52410 0.52969 0.57630 0.59054 0.59470 0.59569 0.61533 0.61777 0.63710 0.65715 0.69949 0.72426 0.72904 0.75173 0.77029 0.85988 0.87841 0.89545 0.89581 0.92905 0.93455 0.93869 0.94388 0.97728 0.98241 1.02950 1.03920 1.11372 1.15464 1.16135 1.17389 1.21513 1.29996 1.34168 1.42766 1.43206 1.78393 7.37265 7.46297 22.24307 22.27668 22.47740 22.48530 22.54534 22.54741 22.59714 22.59850 22.64762 22.67533 22.74528 22.74642 41.55729</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-18.82084 -9.98945 -9.98939 -9.97234 -9.97216 -9.93659 -9.93646 -9.93567 -9.93553 -9.93325 -9.93309 -9.93051 -9.93034 -1.00199 -0.81688 -0.80879 -0.76400 -0.75293 -0.70775 -0.70703 -0.69669 -0.66341 -0.58986 -0.58619 -0.57074 -0.54331 -0.51639 -0.46467 -0.44882 -0.44561 -0.43659 -0.42394 -0.41598 -0.40487 -0.40390 -0.37709 -0.37305 -0.35358 -0.34676 -0.34327 -0.34068 -0.32316 -0.32035 -0.28352 -0.26572 -0.26130 -0.26118 -0.25510 -0.25154 -0.22949 -0.20550 -0.06940 -0.06332 -0.05950 -0.05353 -0.05287 -0.04644 0.03890 0.03982 0.04560 0.04739 0.04745 0.05253 0.05453 0.07331 0.07941 0.08885 0.11297 0.13467 0.13658 0.13687 0.14151 0.14590 0.16170 0.16339 0.18347 0.19665 0.19697 0.21556 0.22080 0.24500 0.26369 0.27584 0.27931 0.28715 0.30006 0.30136 0.31715 0.31941 0.32393 0.33659 0.33728 0.33921 0.35261 0.35374 0.36552 0.36559 0.37286 0.37733 0.38106 0.38778 0.38849 0.39081 0.40019 0.40711 0.41072 0.41640 0.42299 0.42536 0.43639 0.44307 0.45547 0.45703 0.46119 0.49376 0.50879 0.52410 0.52969 0.57630 0.59054 0.59470 0.59569 0.61533 0.61777 0.63710 0.65715 0.69949 0.72426 0.72904 0.75173 0.77029 0.85988 0.87841 0.89545 0.89581 0.92905 0.93455 0.93869 0.94388 0.97728 0.98241 1.02950 1.03920 1.11372 1.15464 1.16135 1.17389 1.21513 1.29996 1.34168 1.42766 1.43206 1.78393 7.37265 7.46297 22.24307 22.27668 22.47740 22.48530 22.54534 22.54741 22.59714 22.59850 22.64762 22.67533 22.74528 22.74642 41.55729</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="168">0.00003 -0.00023 -0.00003 0.00021 -0.00002 -0.00015 -0.00004 -0.00016 -0.00002 -0.00023 -0.00004 -0.00020 -0.00003 0.00033 0.11370 0.14833 0.31915 0.33765 -0.01680 0.10003 0.21206 0.19403 -0.09225 -0.01718 -0.06909 0.05700 -0.01504 0.09063 0.05730 -0.05334 0.07625 -0.01382 -0.04814 0.00885 0.01036 0.01136 0.02764 -0.03628 -0.03902 0.02309 0.03749 -0.00519 -0.00622 -0.00008 -0.00019 -0.00010 0.00001 -0.00026 -0.00043 0.00023 0.00057 0.00330 0.01958 0.03450 -0.14565 0.12033 0.02861 -0.00200 -0.00011 -0.01048 0.00836 0.01274 0.00353 0.00113 -0.00284 -0.01925 -0.01216 0.01911 -0.00655 0.00444 -0.00682 -0.00555 0.06409 0.02104 0.00315 0.04800 0.00889 0.01120 0.09770 0.07127 -0.04793 0.00686 0.01227 0.00586 0.00827 0.01569 -0.01875 -0.00309 0.02089 0.05798 0.05369 0.09467 0.03932 0.07597 -0.01960 -0.04769 0.00447 0.04545 0.06392 0.04144 -0.01352 0.01582 -0.06159 -0.02218 0.00349 -0.03565 0.01229 0.04325 0.02168 -0.00893 -0.00993 -0.00052 0.00312 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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br Br O C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.013750 0.013518 -0.301525 0.343830 0.343711 -0.347736 -0.347485 -0.370760 -0.370751 -0.154677 -0.154820 -0.146555 -0.146582 -0.234829 -0.234839 0.274114 0.273987 0.265900 0.265822 0.253192 0.253114 0.254828 0.254792</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">5.12015053e-03 -1.68666912e-01 -9.37673022e-04</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">0.0130 -0.4287 -0.0024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4289</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.1855 -101.0255 -105.0691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0276 4.3198 -0.0294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7588 7.4012 3.3576 0.0276 4.3198 -0.0294</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1410 -73.3160 -0.4797 -0.0685 -59.0981 -0.1947 0.0236 -24.4235 -0.1274 -24.2004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9075.9008 -835.3803 -298.5614 0.2353 132.5260 -0.4192 -0.9318 25.8104 -1.0282 -1559.6181 -1540.6329 -172.3654 -0.3423 12.1174 -0.2322</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">-563.3246425</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.125E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.528E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.9989171,5.5026369,2.4962802,0.0205423,3.2116751,-0.0218717</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H8Br2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0051202 -0.1686669 -0.0009377</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="5.57271772"
                        y3="1.27989678"
                        z3="-0.09033566">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029387 -0.000023186 0.000013093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040961 -0.000027069 -0.000013522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000178752 0.000466888 0.000033482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000623784 -0.000311477 -0.000010714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000432427 -0.000185434 -0.000012085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000081592 -0.000032892 0.000037639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000156469 -0.000062089 -0.000029530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000275128 0.000031158 0.000053708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000261760 -0.000013331 -0.000084891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000042698 -0.000071901 0.000023363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000072575 -0.000057720 -0.000023682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000217963 -0.000149983 0.000047412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000197402 -0.000149882 -0.000050820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000228343 0.000254570 -0.000089208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000239020 0.000268797 0.000096212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001264 0.000061215 -0.000044504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012030 0.000061339 0.000049428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002165 -0.000052246 0.000017713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006086 -0.000046580 -0.000013555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000028245 0.000063311 -0.000036053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000025410 0.000064475 0.000035492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000033737 -0.000045675 0.000028800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000035456 -0.000042288 -0.000027777</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-5.57135509"
                        y3="1.27921676"
                        z3="0.10384218"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00052467"
                        y3="-1.38270955"
                        z3="-0.00659942"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.235176"
                        y3="-0.68635557"
                        z3="-0.00641583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.23363963"
                        y3="-0.68640964"
                        z3="0.0000736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.43602911"
                        y3="0.52830815"
                        z3="-0.70261852"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43136116"
                        y3="0.52906141"
                        z3="0.69587096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.30508168"
                        y3="-1.33088803"
                        z3="0.65100317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.30687944"
                        y3="-1.33155537"
                        z3="-0.65139978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.72277722"
                        y3="1.10981978"
                        z3="-0.72504171"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.71809451"
                        y3="1.11029565"
                        z3="0.72419201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.59277551"
                        y3="-0.7530297"
                        z3="0.62491001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.59444833"
                        y3="-0.75394039"
                        z3="-0.61950456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.78625355"
                        y3="0.46542723"
                        z3="-0.0591516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.78480998"
                        y3="0.46511281"
                        z3="0.0643725"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61021505"
                        y3="1.01172454"
                        z3="-1.23283126"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.60302992"
                        y3="1.01341851"
                        z3="1.22128217"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.12190077"
                        y3="-2.27490196"
                        z3="1.17155507"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.12610195"
                        y3="-2.27602141"
                        z3="-1.17201384"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88987253"
                        y3="2.04672102"
                        z3="-1.26353078"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.88254674"
                        y3="2.04775447"
                        z3="1.26252732"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.42652529"
                        y3="-1.24512016"
                        z3="1.1329828"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.43058234"
                        y3="-1.24672533"
                        z3="-1.12296882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.93579999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s6;s7;s8;s9;s10;s11;s12;s13;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H8Br2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.57272"
                        y3="1.2799"
                        z3="-0.09034"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-5.57136"
                        y3="1.27922"
                        z3="0.10384"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00053"
                        y3="-1.38271"
                        z3="-0.0066"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23518"
                        y3="-0.68636"
                        z3="-0.00642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.23364"
                        y3="-0.68641"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.43603"
                        y3="0.52831"
                        z3="-0.70262"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43136"
                        y3="0.52906"
                        z3="0.69587"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.30508"
                        y3="-1.33089"
                        z3="0.6510"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.30688"
                        y3="-1.33156"
                        z3="-0.6514"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.72278"
                        y3="1.10982"
                        z3="-0.72504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7181"
                        y3="1.1103"
                        z3="0.72419"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.59278"
                        y3="-0.75303"
                        z3="0.62491"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.59445"
                        y3="-0.75394"
                        z3="-0.61951"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.78625"
                        y3="0.46543"
                        z3="-0.05915"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.78481"
                        y3="0.46511"
                        z3="0.06437"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61022"
                        y3="1.01172"
                        z3="-1.23283"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.60303"
                        y3="1.01342"
                        z3="1.22128"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1219"
                        y3="-2.2749"
                        z3="1.17156"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1261"
                        y3="-2.27602"
                        z3="-1.17201"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88987"
                        y3="2.04672"
                        z3="-1.26353"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.88255"
                        y3="2.04775"
                        z3="1.26253"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.42652"
                        y3="-1.24512"
                        z3="1.13298"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.43058"
                        y3="-1.24673"
                        z3="-1.12297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 Br 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.93579999999986</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/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s6;s7;s8;s9;s10;s11;s12;s13;/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-5584.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=000016305-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">000016305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000628 0.000154 0.017242 0.006099</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.836005e-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">803.9368257922</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="5.572718"
                                 y3="1.279897"
                                 z3="-0.090336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.571355"
                                 y3="1.279217"
                                 z3="0.103842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000525"
                                 y3="-1.38271"
                                 z3="-0.006599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.235176"
                                 y3="-0.686356"
                                 z3="-0.006416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.23364"
                                 y3="-0.68641"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.436029"
                                 y3="0.528308"
                                 z3="-0.702619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.431361"
                                 y3="0.529061"
                                 z3="0.695871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.305082"
                                 y3="-1.330888"
                                 z3="0.651003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.306879"
                                 y3="-1.331555"
                                 z3="-0.6514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.722777"
                                 y3="1.10982"
                                 z3="-0.725042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.718095"
                                 y3="1.110296"
                                 z3="0.724192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.592776"
                                 y3="-0.75303"
                                 z3="0.62491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.594448"
                                 y3="-0.75394"
                                 z3="-0.619505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.786254"
                                 y3="0.465427"
                                 z3="-0.059152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.78481"
                                 y3="0.465113"
                                 z3="0.064373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.610215"
                                 y3="1.011725"
                                 z3="-1.232831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.60303"
                                 y3="1.013419"
                                 z3="1.221282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.121901"
                                 y3="-2.274902"
                                 z3="1.171555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.126102"
                                 y3="-2.276021"
                                 z3="-1.172014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.889873"
                                 y3="2.046721"
                                 z3="-1.263531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.882547"
                                 y3="2.047754"
                                 z3="1.262527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.426525"
                                 y3="-1.24512"
                                 z3="1.132983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.430582"
                                 y3="-1.246725"
                                 z3="-1.122969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.93579999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 11.145765 0.000000 6.176230 6.176075 0.000000 4.763136 7.085513 1.417488 0.000000 7.085270 4.763426 1.417054 2.468825 0.000000 4.248761 7.093495 2.489399 1.414372 3.016032 0.000000 7.087947 4.248857 2.489705 3.013447 1.414425 3.190251 0.000000 4.247732 8.315666 2.397104 1.411496 3.655354 2.458486 4.174018 0.000000 8.320007 4.247743 2.396351 3.657655 1.411550 4.179841 2.458366 4.792331 0.000000 2.924712 8.337168 3.760256 2.440416 4.405164 1.412225 4.428672 2.832847 5.591348 0.000000 8.332455 2.924801 3.760323 4.403419 2.440513 4.430716 1.412204 5.585431 2.832665 5.630574 0.000000 2.926523 9.401215 3.701293 2.441576 4.867150 2.838260 5.185629 1.411650 6.063793 2.459569 6.580952 0.000000 9.404969 2.926623 3.700654 4.868851 2.441691 5.191991 2.838177 6.062303 1.411556 6.587266 2.459450 7.294159 0.000000 1.963616 9.394342 4.213089 2.799533 5.150687 2.437532 5.272344 2.434120 6.380139 1.410544 6.583011 1.410678 7.501707 0.000000 9.394208 1.963687 4.212867 5.150840 2.799751 5.277256 2.437540 6.376248 2.434056 6.586920 1.410497 7.498456 1.410680 7.572072 0.000000 5.099377 6.330091 2.758385 2.185898 2.793478 1.093977 2.849717 3.450977 3.786616 2.174946 3.862292 3.932077 4.601406 3.429750 4.614950 0.000000 6.319115 5.099370 2.759240 2.788455 2.185964 2.845082 1.093980 3.778638 3.450934 3.854668 2.174853 4.591382 3.932002 4.604956 3.429694 2.737633 0.000000 5.112446 8.541543 2.585399 2.167343 3.892985 3.441066 4.551281 1.093477 4.881307 3.926127 5.923281 2.185953 6.180442 3.434256 6.604754 4.343752 4.270922 0.000000 8.549059 5.112465 2.584326 3.896645 2.167289 4.557781 3.440951 4.883857 1.093497 5.930879 3.925964 6.184982 2.185872 6.611350 3.434207 4.277897 4.343735 4.851582 0.000000 3.026890 8.605298 4.657167 3.433376 5.105885 2.175744 4.981527 3.926279 6.228458 1.093469 6.023059 3.449476 7.092594 2.180486 6.986860 2.503797 4.409351 5.019547 6.622271 0.000000 8.597171 3.027026 4.657346 5.103060 3.433414 4.982029 2.175654 6.220987 3.926097 6.020781 1.093470 7.083838 3.449397 6.980222 2.180460 4.415830 2.503547 6.613481 5.019385 6.300937 0.000000 3.030838 10.362867 4.572423 3.434408 5.799406 3.931609 6.136254 2.177196 6.966364 3.449747 7.533969 1.093356 8.224870 2.181079 8.455344 5.025400 5.514093 2.524526 7.022299 4.352102 8.017626 0.000000 10.369000 3.030975 4.571595 5.801855 3.434475 6.143660 3.931529 6.965862 2.177082 7.542029 3.449661 8.226366 1.093359 8.460471 2.181099 5.524699 5.025328 7.018335 2.524378 8.028425 4.352079 9.139894 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H8Br2O</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="5.572722"
                                 y3="-0.838808"
                                 z3="0.043864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.572675"
                                 y3="-0.839576"
                                 z3="-0.046665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.000282"
                                 y3="1.823105"
                                 z3="0.002896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.234386"
                                 y3="1.126842"
                                 z3="-0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.234384"
                                 y3="1.126699"
                                 z3="0.01007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.441829"
                                 y3="-0.085432"
                                 z3="0.692033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.438443"
                                 y3="-0.091146"
                                 z3="-0.679719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.298065"
                                 y3="1.769209"
                                 z3="-0.67593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.301584"
                                 y3="1.773981"
                                 z3="0.669299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.728789"
                                 y3="-0.666773"
                                 z3="0.704466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.725325"
                                 y3="-0.672565"
                                 z3="-0.694095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.586006"
                                 y3="1.191534"
                                 z3="-0.659848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.589335"
                                 y3="1.19617"
                                 z3="0.651345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.785962"
                                 y3="-0.024575"
                                 z3="0.026526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.785924"
                                 y3="-0.025216"
                                 z3="-0.026582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.621031"
                                 y3="-0.567101"
                                 z3="1.231543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.614984"
                                 y3="-0.57723"
                                 z3="-1.21116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.109955"
                                 y3="2.711433"
                                 z3="-1.197964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.11607"
                                 y3="2.720226"
                                 z3="1.184994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.900982"
                                 y3="-1.601825"
                                 z3="1.244561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.894681"
                                 y3="-1.611861"
                                 z3="-1.227685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.414943"
                                 y3="1.681951"
                                 z3="-1.177324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.420801"
                                 y3="1.690606"
                                 z3="1.160884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.93579999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,6,8,7,9,14,15,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2735654 0.0832780 0.0795503</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= 5460 NPrTT= 27337 LenC2= 5103 LenP2D= 17350.</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= 168 RedAO= T EigKep= 7.50D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23.</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">-563.140753503074</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.187779385470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047025882396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.300134875285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112355489815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.294765060412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005369814873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.323833587076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029068526664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324592077796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000758490720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324638265427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046187632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324643542310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005276882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324644685621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001143312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324644705349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324644722578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324644722724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324644722742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.324644722755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-563.324644723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.428003359952e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.907082048072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.970202415619e+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=103289182.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105556 IEndB=      105556 NGot=   939524096 MDV=   838648235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648235 LenY=   838619570</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=  14196 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523694 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=103190766.</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= 14196 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 0 Test12= 8.29D-15 1.39D-09 XBig12= 5.27D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 71 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.29D-15 1.39D-09 XBig12= 7.71D+01 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.29D-15 1.39D-09 XBig12= 9.20D-01 2.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.29D-15 1.39D-09 XBig12= 1.27D-03 4.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.29D-15 1.39D-09 XBig12= 1.53D-07 5.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.29D-15 1.39D-09 XBig12= 1.79D-11 5.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.29D-15 1.39D-09 XBig12= 3.45D-15 9.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 350 with 72 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 169.86 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">293.575 -0.107 132.817 -14.659 -0.098 83.179</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">458.880 -0.317 275.069 -38.135 -0.266 148.871</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">PT1167.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T13:29:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.82084 -9.98945 -9.98939 -9.97234 -9.97216 -9.93659 -9.93646 -9.93567 -9.93553 -9.93325 -9.93309 -9.93051 -9.93034 -1.00199 -0.81688 -0.80879 -0.76400 -0.75293 -0.70775 -0.70703 -0.69669 -0.66341 -0.58986 -0.58619 -0.57074 -0.54331 -0.51640 -0.46467 -0.44882 -0.44561 -0.43659 -0.42394 -0.41598 -0.40487 -0.40390 -0.37709 -0.37305 -0.35358 -0.34676 -0.34327 -0.34068 -0.32316 -0.32035 -0.28352 -0.26572 -0.26130 -0.26118 -0.25510 -0.25154 -0.22949 -0.20550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.06940 -0.06332 -0.05950 -0.05353 -0.05287 -0.04644 0.03890 0.03982 0.04560 0.04739 0.04745 0.05253 0.05453 0.07331 0.07941 0.08885 0.11297 0.13467 0.13658 0.13687 0.14151 0.14590 0.16170 0.16339 0.18347 0.19665 0.19697 0.21556 0.22080 0.24500 0.26369 0.27584 0.27931 0.28715 0.30006 0.30136 0.31715 0.31941 0.32392 0.33659 0.33728 0.33921 0.35261 0.35374 0.36552 0.36559 0.37285 0.37733 0.38106 0.38778 0.38850 0.39081 0.40019 0.40711 0.41072 0.41640 0.42298 0.42536 0.43639 0.44307 0.45547 0.45703 0.46119 0.49375 0.50879 0.52410 0.52969 0.57631 0.59054 0.59470 0.59569 0.61533 0.61777 0.63710 0.65715 0.69949 0.72427 0.72904 0.75173 0.77029 0.85988 0.87841 0.89545 0.89581 0.92906 0.93455 0.93869 0.94388 0.97729 0.98241 1.02950 1.03920 1.11372 1.15464 1.16135 1.17389 1.21513 1.29996 1.34168 1.42766 1.43206 1.78393 7.37265 7.46296 22.24307 22.27668 22.47740 22.48530 22.54534 22.54741 22.59714 22.59850 22.64762 22.67533 22.74528 22.74642 41.55729</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br Br O C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.013750 0.013520 -0.301521 0.343830 0.343708 -0.347747 -0.347492 -0.370758 -0.370745 -0.154675 -0.154815 -0.146556 -0.146578 -0.234827 -0.234843 0.274114 0.273983 0.265903 0.265824 0.253193 0.253114 0.254829 0.254791</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Br O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.013750 0.013520 -0.301521 0.343830 0.343708 -0.073633 -0.073509 -0.104855 -0.104922 0.098518 0.098299 0.108274 0.108212 -0.234827 -0.234843</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">5.10546566e-03 1.68664113e-01 3.16992745e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.93575092e+02 -1.06820668e-01 1.32817278e+02 -1.46588087e+01 -9.80127214e-02 8.31790046e+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">-10.7409 -3.4776 -0.0006 -0.0004 0.0005 1.3877 18.2323 30.2313 54.1376</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">17.9141 30.2305 54.1371 102.9640 110.7502 168.9226 193.6316 241.3981 279.3928 301.6013 308.8894 378.9359 408.8513 410.2551 414.5840 486.9490 490.9730 597.7060 607.8238 630.1792 637.5983 692.1877 703.0843 752.1135 810.4166 821.0897 823.9293 835.8464 849.1307 942.2555 948.6194 958.2554 964.0553 989.6037 992.2716 1055.1601 1056.4052 1103.3752 1106.3107 1150.5129 1170.7045 1185.5653 1220.8590 1282.9796 1287.5143 1355.4877 1372.4660 1394.1239 1397.9939 1459.1642 1465.2100 1578.4055 1585.4594 1587.0153 1604.1905 3155.7517 3157.8289 3163.0123 3163.1966 3175.8252 3176.6806 3182.4289 3182.7049</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">5.0624 13.0946 4.1697 8.8545 7.9092 14.3850 8.6013 7.0513 10.0291 7.4287 5.8072 5.6705 5.8935 2.9486 3.0690 3.2828 2.8738 5.7234 7.5653 7.6199 6.9563 3.8274 3.9609 5.5400 1.2986 1.2491 1.4762 1.6143 5.8037 1.3286 1.3277 1.3572 1.3444 4.7090 4.6947 2.3976 2.5790 1.3243 1.3063 2.2141 1.1692 1.4213 4.5327 1.2479 1.2480 5.6731 7.2769 3.8940 3.4964 2.2810 2.3827 7.2829 7.3149 6.7876 7.0605 1.0888 1.0883 1.0887 1.0888 1.0969 1.0969 1.0977 1.0978</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0010 0.0071 0.0072 0.0553 0.0572 0.2418 0.1900 0.2421 0.4613 0.3981 0.3265 0.4797 0.5804 0.2924 0.3108 0.4586 0.4082 1.2047 1.6468 1.7829 1.6662 1.0804 1.1536 1.8464 0.5025 0.4962 0.5904 0.6645 2.4655 0.6950 0.7040 0.7343 0.7362 2.7171 2.7235 1.5728 1.6957 0.9499 0.9420 1.7267 0.9441 1.1771 3.9805 1.2102 1.2189 6.1414 8.0761 4.4591 4.0261 2.8614 3.0138 10.6903 10.8334 10.0723 10.7053 6.3888 6.3943 6.4177 6.4189 6.5184 6.5216 6.5504 6.5520</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.7500 0.0226 0.1237 1.1288 0.0186 0.0926 2.5654 0.0242 4.7280 6.9244 0.0744 4.5815 0.5716 1.0118 0.3734 22.9313 52.8300 0.1604 22.7145 23.9754 1.8584 4.3188 0.1402 3.0746 17.8000 0.2914 96.9359 35.0905 10.8879 0.1927 0.2898 0.6584 0.0148 142.9775 9.1651 78.4605 8.6221 8.8615 12.2785 6.2299 58.2434 0.3281 547.9139 1.4502 0.8058 0.9383 0.0526 3.3681 2.5721 506.5782 34.5423 7.9978 0.3010 45.3492 0.8169 9.9501 0.9052 4.9410 0.8667 3.6739 3.4210 0.6789 1.9138</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.11 -0.06 -0.08 -0.22 -0.06 0.08 -0.22 0.05 0.06 0.05 0.05 -0.06 0.05 -0.06 -0.08 -0.17 -0.06 0.08 -0.17 0.05 0.07 0.10 0.05 -0.07 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.10 -0.14 -0.34 -0.10 0.14 -0.34 0.10 0.12 0.13 0.10 -0.12 0.13 -0.10 -0.13 -0.25 -0.10 0.13 -0.25 0.10 0.12 0.22 0.09 -0.12 0.22 0.17 0.13 0.02 -0.17 0.13 -0.02 0.00 -0.23 0.00 0.02 -0.20 -0.03 -0.02 -0.20 0.03 0.07 -0.23 -0.11 -0.07 -0.23 0.11 -0.01 -0.09 0.03 0.01 -0.09 -0.03 0.12 -0.14 -0.11 -0.12 -0.14 0.11 0.03 0.00 0.03 -0.03 0.00 -0.03 0.10 -0.03 -0.03 -0.10 -0.03 0.03 0.09 -0.32 -0.15 -0.09 -0.32 0.16 -0.06 -0.07 0.09 0.06 -0.07 -0.09 0.16 -0.17 -0.16 -0.16 -0.17 0.16 0.01 0.09 0.09 -0.01 0.09 -0.09 -0.01 -0.03 -0.03 0.01 -0.03 0.03 0.00 0.01 0.00 0.01 0.02 0.04 -0.01 0.02 -0.04 -0.03 -0.05 -0.09 0.03 -0.05 0.09 0.05 0.11 0.19 -0.05 0.11 -0.19 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</module>
