<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="1.02154"
                        y3="3.00689"
                        z3="0.28412"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.08441"
                        y3="-1.88879"
                        z3="0.26371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.61922"
                        y3="-0.80148"
                        z3="-0.58047"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.52824"
                        y3="-0.85138"
                        z3="-0.06579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.13081"
                        y3="-0.35973"
                        z3="-0.49921"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.18708"
                        y3="-0.17554"
                        z3="0.69823"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1455"
                        y3="0.36429"
                        z3="0.26414"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.30769"
                        y3="0.25993"
                        z3="0.64777"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.30828"
                        y3="-1.35201"
                        z3="-1.2888"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21906"
                        y3="-0.52745"
                        z3="0.06481"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.38014"
                        y3="1.72753"
                        z3="0.03801"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.49046"
                        y3="-0.06005"
                        z3="-0.34756"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6281"
                        y3="2.20473"
                        z3="-0.36996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.68351"
                        y3="1.31555"
                        z3="-0.56384"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.54658"
                        y3="-2.23893"
                        z3="-0.38815"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.40479"
                        y3="-1.70722"
                        z3="0.64342"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.68448"
                        y3="-1.07074"
                        z3="-1.22014"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.22619"
                        y3="0.59615"
                        z3="-1.05335"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.65278"
                        y3="0.49398"
                        z3="1.45472"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.05373"
                        y3="-1.14861"
                        z3="1.22572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.28518"
                        y3="-0.09438"
                        z3="0.99048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7647"
                        y3="0.63444"
                        z3="1.52266"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.48279"
                        y3="1.11712"
                        z3="-0.01259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.79827"
                        y3="-2.18665"
                        z3="-1.7804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.44017"
                        y3="-0.56098"
                        z3="-2.03566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.30807"
                        y3="-1.69934"
                        z3="-1.00613"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.78792"
                        y3="3.27157"
                        z3="-0.53975"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.66524"
                        y3="1.66624"
                        z3="-0.88236"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.1561"
                        y3="-2.10447"
                        z3="0.57545"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.56618"
                        y3="-2.54864"
                        z3="-0.64322"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.29979"
                        y3="-2.46582"
                        z3="0.65414"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.80606"
                        y3="-2.67159"
                        z3="-1.06891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C12H17BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.03119999999984</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/C12H17BrO2/c1-8(2)4-5-9-10(13)6-7-11(15-3)12(9)14/h6-8,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,13,14,4,7,11,12,10,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32BrOOCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s1s7;s3s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s2;s15;s15;s15;/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-25182.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=000283888.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 10 29 12 15 5 8 9 16 6 17 18 7 19 20 10 11 21 22 23 24 25 26 12 13 14 14 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9137 1.3824 1.0027 1.3704 1.4521 1.5435 1.5335 1.5346 1.1183 1.5357 1.1066 1.109 1.5019 1.1124 1.1148 1.4098 1.4016 1.0947 1.0957 1.0961 1.0947 1.0959 1.0955 1.416 1.397 1.4058 1.3936 1.092 1.0901 1.0957 1.0949 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 12 5 5 5 8 8 9 4 4 4 6 6 17 5 5 5 7 7 19 6 6 10 4 4 4 21 21 22 4 4 4 24 24 25 2 2 7 1 1 7 3 3 10 11 11 14 12 12 13 3 3 3 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">29 15 8 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 7 12 12 7 13 13 10 14 14 14 27 27 13 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">110.2876 118.1549 111.1006 109.8972 108.7778 110.4194 108.3972 108.1718 112.0624 110.0877 109.6938 109.706 109.8213 105.2468 111.284 110.1926 109.7397 110.5903 110.1423 104.6933 119.2869 123.0076 117.7049 111.4054 111.5521 111.5662 107.6466 107.4011 107.0322 111.7041 111.6442 111.2047 107.4788 107.4178 107.1502 121.8972 117.0285 121.0741 120.455 117.6142 121.9308 127.624 112.9629 119.413 119.9481 120.655 119.3969 119.929 118.9099 121.1611 101.679 110.0291 110.0376 111.8873 111.8948 110.9484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">29 29 15 15 12 12 12 8 8 8 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 2 2 7 7 1 1 7 7 3 3 10 10 11 11 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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="73">10 10 12 12 15 15 15 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 12 10 14 30 31 32 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 10 11 10 11 10 11 2 12 2 12 1 13 1 13 3 14 3 14 14 27 14 27 13 28 13 28 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">1.3339 -178.5135 0.2679 -179.8759 -179.9135 61.367 -61.1817 -71.622 165.9921 50.6322 165.8732 43.4873 -71.8726 47.62 -74.7659 169.8742 177.8764 57.5511 -62.1016 -59.9215 179.7532 60.1006 58.4068 -61.9185 178.4289 -60.4465 59.934 179.5536 176.6465 -62.9729 56.6467 58.1805 178.561 -61.8194 177.3237 54.2705 -60.5072 -60.0735 176.8733 62.0956 55.1421 -67.911 177.3112 97.3727 -82.3506 -139.8023 40.4743 -24.5631 155.7135 0.3219 -179.8368 -179.9402 -0.0989 -0.2511 179.7786 -179.9786 0.0512 -0.1832 179.9687 179.968 0.12 -179.9956 0.0018 -0.0245 179.9728 -179.96 0.0561 -0.0907 179.9254 0.044 -179.9725 -179.9534 0.0301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7626 NPrTT= 37752 LenC2= 7029 LenP2D= 23205.</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= 185 RedAO= T EigKep= 4.07D-04 NBF= 185</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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 28 out of a maximum of 171</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="90">0.00157 0.00215 0.00245 0.00295 0.00333 0.00507 0.00629 0.00868 0.01602 0.01958 0.02025 0.02106 0.02134 0.02186 0.02250 0.02577 0.02925 0.03514 0.03558 0.04300 0.04715 0.04873 0.04890 0.05379 0.05408 0.05441 0.05523 0.05574 0.08622 0.09433 0.10030 0.10725 0.12093 0.12612 0.15493 0.15853 0.15956 0.15992 0.16001 0.16006 0.16018 0.16041 0.16066 0.16140 0.16223 0.16314 0.16940 0.17014 0.17385 0.21140 0.22283 0.22928 0.23879 0.24589 0.24983 0.25614 0.25922 0.28166 0.28658 0.28924 0.29225 0.29641 0.31809 0.32096 0.32573 0.32715 0.32884 0.33131 0.33945 0.33992 0.34141 0.34160 0.34206 0.34240 0.34271 0.34283 0.34361 0.34591 0.34803 0.37419 0.38592 0.42024 0.42301 0.45060 0.45875 0.46037 0.46762 0.47398 0.50013 0.70922</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.54703940D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00149651 0.00000306 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000285 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">3.73280 2.66457 1.86958 2.65076 2.79423 2.93215 2.92536 2.92440 2.10337 2.94261 2.09745 2.09380 2.87293 2.08328 2.10355 2.69741 2.67664 2.08941 2.08823 2.09236 2.09052 2.09187 2.08956 2.69054 2.66188 2.66758 2.66356 2.06480 2.06674 2.07973 2.09241 2.08107 1.92732 2.06696 1.95681 1.92120 1.88528 1.92881 1.88501 1.88441 1.98995 1.90328 1.90435 1.91770 1.89254 1.85084 1.96752 1.90099 1.91194 1.90421 1.93629 1.83807 2.08310 2.16002 2.03915 1.93331 1.95934 1.92770 1.87701 1.88170 1.88197 1.94603 1.93046 1.93977 1.88087 1.88437 1.87978 2.11318 2.04493 2.12488 2.09694 2.04429 2.14191 2.17332 2.03364 2.07325 2.07457 2.10615 2.10241 2.11195 2.05834 2.11288 1.82595 1.92596 1.93989 1.91704 1.93414 1.91912 -0.03577 3.08475 0.86980 -2.35594 3.05758 0.99657 -1.13731 -1.09014 3.04272 1.02841 3.03838 0.88806 -1.12625 0.98476 -1.16557 3.10331 -3.10026 1.08434 -1.01667 -0.94987 -3.04846 1.13371 1.10787 -0.99071 -3.09173 -0.99791 1.09472 -3.10130 3.11436 -1.07619 1.01098 1.05625 -3.13430 -1.04713 -3.04089 1.12620 -0.87578 -0.89841 -3.01452 1.26669 1.11722 -0.99888 -3.00086 1.44003 -1.65396 -2.72889 0.46030 -0.71160 2.47760 -0.01435 -3.13389 3.08290 -0.03664 -0.02524 3.10645 -3.12034 0.01135 -0.02854 -3.08421 3.09182 0.03615 -3.13732 -0.00639 0.01390 -3.13836 -3.07193 0.06205 -0.00944 3.12454 -0.01490 3.13455 3.13734 0.00360</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00016 0.00006 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00005 -0.00002 -0.00002 -0.00006 -0.00003 0.00003 -0.00011 0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00008 0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00023 -0.00004 -0.00003 0.00003 -0.00002 0.00005 0.00002 0.00005 0.00006 -0.00005 -0.00017 0.00001 0.00010 -0.00026 0.00009 0.00000 0.00003 0.00022 -0.00006 0.00021 -0.00013 -0.00009 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00003 0.00003 0.00008 -0.00012 0.00004 0.00003 -0.00012 0.00010 -0.00019 0.00016 0.00002 -0.00007 0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00005 -0.00009 -0.00001 -0.00002 -0.00001 0.00007 0.00009 0.00005 0.00095 0.00085 0.00227 0.00232 0.00229 -0.00040 -0.00026 -0.00038 -0.00032 -0.00018 -0.00031 -0.00034 -0.00021 -0.00033 0.00055 0.00052 0.00054 0.00046 0.00043 0.00046 0.00050 0.00047 0.00050 -0.00017 -0.00021 -0.00020 -0.00008 -0.00012 -0.00011 -0.00014 -0.00018 -0.00017 -0.00061 -0.00054 -0.00052 -0.00062 -0.00055 -0.00053 -0.00059 -0.00052 -0.00049 0.00013 0.00036 0.00010 0.00032 0.00016 0.00039 0.00008 0.00012 -0.00013 -0.00009 -0.00034 -0.00040 -0.00012 -0.00019 0.00027 0.00036 0.00023 0.00032 0.00017 0.00010 0.00023 0.00016 -0.00017 -0.00013 -0.00027 -0.00024 0.00001 -0.00003 0.00008 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00007 -0.00010 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00008 -0.00006 -0.00007 0.00004 0.00002 0.00003 -0.00008 0.00003 -0.00003 0.00003 -0.00005 0.00007 -0.00002 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00009 0.00010 -0.00001 0.00002 0.00003 -0.00005 -0.00004 0.00007 -0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00006 0.00005 0.00162 0.00141 0.00081 0.00087 0.00082 0.00082 0.00077 0.00007 0.00014 0.00003 0.00009 0.00015 0.00004 0.00008 0.00014 0.00003 -0.00052 -0.00053 -0.00049 -0.00050 -0.00051 -0.00047 -0.00055 -0.00056 -0.00052 0.00006 0.00007 0.00008 0.00004 0.00005 0.00006 0.00010 0.00011 0.00012 0.00033 0.00026 0.00025 0.00032 0.00025 0.00024 0.00029 0.00022 0.00021 -0.00022 -0.00005 -0.00014 0.00002 -0.00010 0.00006 0.00001 0.00023 -0.00014 0.00008 -0.00036 -0.00010 -0.00020 0.00007 0.00012 0.00005 -0.00009 -0.00016 0.00013 0.00027 -0.00013 0.00001 0.00003 -0.00003 0.00009 0.00002 0.00005 0.00012 -0.00009 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">0.00017 0.00007 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00001 -0.00008 -0.00001 0.00004 -0.00018 0.00009 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00007 -0.00009 0.00011 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00005 -0.00033 -0.00002 -0.00001 0.00006 -0.00005 0.00002 0.00000 0.00004 0.00009 0.00002 -0.00023 -0.00006 0.00014 -0.00024 0.00012 -0.00009 0.00006 0.00019 -0.00003 0.00016 -0.00005 -0.00012 0.00003 -0.00003 -0.00004 0.00003 0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00003 0.00003 0.00003 0.00004 -0.00013 0.00009 -0.00001 -0.00010 0.00011 -0.00028 0.00026 0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00005 0.00000 0.00010 -0.00011 0.00000 -0.00004 -0.00007 0.00012 0.00171 0.00146 0.00176 0.00173 0.00309 0.00314 0.00306 -0.00032 -0.00012 -0.00036 -0.00023 -0.00003 -0.00027 -0.00027 -0.00007 -0.00030 0.00003 -0.00001 0.00006 -0.00004 -0.00008 -0.00001 -0.00005 -0.00009 -0.00002 -0.00011 -0.00014 -0.00012 -0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00005 -0.00028 -0.00029 -0.00027 -0.00030 -0.00031 -0.00029 -0.00029 -0.00030 -0.00028 -0.00008 0.00031 -0.00005 0.00035 0.00006 0.00046 0.00009 0.00036 -0.00027 -0.00001 -0.00070 -0.00050 -0.00032 -0.00012 0.00039 0.00041 0.00014 0.00016 0.00030 0.00036 0.00010 0.00017 -0.00014 -0.00017 -0.00018 -0.00021 0.00006 0.00009 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">3.73297 2.66464 1.86960 2.65078 2.79421 2.93217 2.92537 2.92441 2.10336 2.94267 2.09742 2.09379 2.87285 2.08327 2.10359 2.69723 2.67673 2.08940 2.08822 2.09236 2.09051 2.09187 2.08955 2.69060 2.66181 2.66749 2.66367 2.06478 2.06674 2.07971 2.09245 2.08109 1.92727 2.06663 1.95679 1.92119 1.88534 1.92876 1.88504 1.88442 1.98999 1.90338 1.90437 1.91747 1.89248 1.85098 1.96728 1.90111 1.91186 1.90427 1.93648 1.83804 2.08325 2.15997 2.03903 1.93334 1.95931 1.92766 1.87704 1.88173 1.88195 1.94598 1.93042 1.93979 1.88090 1.88440 1.87981 2.11323 2.04479 2.12496 2.09694 2.04419 2.14202 2.17304 2.03390 2.07327 2.07453 2.10619 2.10242 2.11190 2.05838 2.11287 1.82605 1.92585 1.93989 1.91700 1.93407 1.91924 -0.03406 3.08621 0.87156 -2.35421 3.06067 0.99971 -1.13425 -1.09046 3.04260 1.02806 3.03815 0.88802 -1.12652 0.98449 -1.16563 3.10301 -3.10023 1.08433 -1.01662 -0.94991 -3.04854 1.13370 1.10782 -0.99081 -3.09175 -0.99802 1.09458 -3.10142 3.11432 -1.07626 1.01092 1.05621 -3.13437 -1.04719 -3.04117 1.12591 -0.87605 -0.89872 -3.01482 1.26640 1.11693 -0.99918 -3.00114 1.43995 -1.65365 -2.72894 0.46065 -0.71153 2.47805 -0.01426 -3.13353 3.08262 -0.03665 -0.02594 3.10595 -3.12066 0.01123 -0.02815 -3.08380 3.09196 0.03631 -3.13702 -0.00603 0.01400 -3.13819 -3.07207 0.06188 -0.00962 3.12433 -0.01484 3.13464 3.13733 0.00363</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">0.000045 0.000009 0.009712 0.001497</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">-1.338954e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 10 29 12 15 5 8 9 16 6 17 18 7 19 20 10 11 21 22 23 24 25 26 12 13 14 14 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9753 1.41 0.9893 1.4027 1.4786 1.5516 1.548 1.5475 1.1131 1.5572 1.1099 1.108 1.5203 1.1024 1.1131 1.4274 1.4164 1.1057 1.105 1.1072 1.1063 1.107 1.1057 1.4238 1.4086 1.4116 1.4095 1.0926 1.0937 1.1005 1.1073 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 12 5 5 5 8 8 9 4 4 4 6 6 17 5 5 5 7 7 19 6 6 10 4 4 4 21 21 22 4 4 4 24 24 25 2 2 7 1 1 7 3 3 10 11 11 14 12 12 13 3 3 3 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">29 15 8 9 16 9 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 7 12 12 7 13 13 10 14 14 14 27 27 13 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">110.4273 118.4281 112.1169 110.0767 108.0188 110.5127 108.0033 107.9688 114.0159 109.0502 109.111 109.876 108.4348 106.0453 112.7306 108.9185 109.5463 109.1033 110.9412 105.3139 119.3527 123.76 116.8346 110.7704 112.2617 110.4492 107.5447 107.8134 107.8289 111.4991 110.6071 111.1409 107.7659 107.9665 107.7037 121.0764 117.1657 121.7465 120.146 117.1293 122.7224 124.5219 116.5189 118.7885 118.8644 120.6735 120.4593 121.0057 117.9339 121.0589 104.6192 110.3492 111.1475 109.8386 110.818 109.9575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">29 29 15 15 12 12 12 8 8 8 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 2 2 7 7 1 1 7 7 3 3 10 10 11 11 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">10 10 12 12 15 15 15 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 12 10 14 30 31 32 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 10 11 10 11 10 11 2 12 2 12 1 13 1 13 3 14 3 14 14 27 14 27 13 28 13 28 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-2.0494 176.7429 49.8361 -134.9856 175.1863 57.0992 -65.163 -62.4604 174.3351 58.9237 174.0865 50.882 -64.5294 56.4225 -66.782 177.8066 -177.6317 62.1283 -58.251 -54.4238 -174.6638 64.9569 63.4763 -56.7638 -177.1431 -57.1762 62.7229 -177.6913 178.4399 -61.661 57.9248 60.5187 -179.5822 -59.9963 -174.2301 64.5263 -50.1786 -51.4753 -172.719 72.5762 64.0118 -57.2318 -171.9367 82.5076 -94.7651 -156.3539 26.3734 -40.7715 141.9558 -0.8221 -179.5586 176.637 -2.0995 -1.4461 177.9863 -178.7822 0.6503 -1.6352 -176.7122 177.1484 2.0714 -179.7549 -0.3662 0.7965 -179.8147 -176.0087 3.5551 -0.5409 179.0229 -0.8535 179.5965 179.7564</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.021544"
                                 y3="3.006891"
                                 z3="0.284124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.084405"
                                 y3="-1.888791"
                                 z3="0.263711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.619224"
                                 y3="-0.80148"
                                 z3="-0.580469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.528239"
                                 y3="-0.85138"
                                 z3="-0.065786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.130809"
                                 y3="-0.359733"
                                 z3="-0.499213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.187075"
                                 y3="-0.175541"
                                 z3="0.698234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.145504"
                                 y3="0.364287"
                                 z3="0.264138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.307692"
                                 y3="0.259926"
                                 z3="0.64777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.308284"
                                 y3="-1.352014"
                                 z3="-1.288796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.21906"
                                 y3="-0.527446"
                                 z3="0.064814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.380142"
                                 y3="1.727526"
                                 z3="0.038006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.490457"
                                 y3="-0.060053"
                                 z3="-0.347558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.628095"
                                 y3="2.204727"
                                 z3="-0.369962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.683508"
                                 y3="1.315549"
                                 z3="-0.563844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.546584"
                                 y3="-2.238934"
                                 z3="-0.388153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.404787"
                                 y3="-1.707215"
                                 z3="0.643424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.684479"
                                 y3="-1.070743"
                                 z3="-1.220139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.226192"
                                 y3="0.596149"
                                 z3="-1.053354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.652777"
                                 y3="0.493982"
                                 z3="1.454718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.053725"
                                 y3="-1.148607"
                                 z3="1.225722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.285182"
                                 y3="-0.094378"
                                 z3="0.990483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7647"
                                 y3="0.634437"
                                 z3="1.522661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.482786"
                                 y3="1.117116"
                                 z3="-0.012588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.798268"
                                 y3="-2.186646"
                                 z3="-1.780404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.440166"
                                 y3="-0.560976"
                                 z3="-2.035657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.308066"
                                 y3="-1.699337"
                                 z3="-1.006128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.787921"
                                 y3="3.271565"
                                 z3="-0.53975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.665239"
                                 y3="1.666241"
                                 z3="-0.88236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.156104"
                                 y3="-2.104468"
                                 z3="0.575448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.566177"
                                 y3="-2.548639"
                                 z3="-0.643217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.299794"
                                 y3="-2.465823"
                                 z3="0.65414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.806058"
                                 y3="-2.671593"
                                 z3="-1.068914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H17BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.03119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2310 0.9052 -2.3724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2650 2.2973 -2.5623 -1.2310 0.9052 -2.3724</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.3174 -91.5750 29.8583 -40.3025 -31.7814 9.4374 -18.1311 -31.2897 4.4557 0.6072</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4157.1257 -1804.4320 -347.3276 -50.7064 -41.6789 -83.0282 -86.1083 -59.8390 -72.7367 -916.2938 -769.3878 -366.3660 -39.5672 4.1388 -22.1993</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.776991"
                                 y3="3.233591"
                                 z3="0.592189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.820152"
                                 y3="-1.897761"
                                 z3="-0.123977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.409245"
                                 y3="-1.037847"
                                 z3="-0.996881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.551681"
                                 y3="-0.918871"
                                 z3="-0.117196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.184089"
                                 y3="-0.308171"
                                 z3="-0.522518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.238991"
                                 y3="-0.016231"
                                 z3="0.68011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.140913"
                                 y3="0.448975"
                                 z3="0.243381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.376551"
                                 y3="0.039922"
                                 z3="0.775392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.354914"
                                 y3="-1.308749"
                                 z3="-1.381176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.119024"
                                 y3="-0.519805"
                                 z3="-0.133784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.513318"
                                 y3="1.810908"
                                 z3="0.130738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.423615"
                                 y3="-0.140621"
                                 z3="-0.55968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.785763"
                                 y3="2.217953"
                                 z3="-0.315768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.736835"
                                 y3="1.232847"
                                 z3="-0.6500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.707365"
                                 y3="-2.219141"
                                 z3="-0.158991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.355321"
                                 y3="-1.847132"
                                 z3="0.46475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.681714"
                                 y3="-0.989308"
                                 z3="-1.240571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.357864"
                                 y3="0.639495"
                                 z3="-1.069667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.697351"
                                 y3="0.760022"
                                 z3="1.314684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.168185"
                                 y3="-0.920009"
                                 z3="1.326075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.362449"
                                 y3="-0.399047"
                                 z3="1.01584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.868948"
                                 y3="0.262565"
                                 z3="1.731368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.551704"
                                 y3="1.000256"
                                 z3="0.252867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.790962"
                                 y3="-2.016291"
                                 z3="-2.01769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.581339"
                                 y3="-0.412833"
                                 z3="-1.990641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.316317"
                                 y3="-1.784004"
                                 z3="-1.111896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.036495"
                                 y3="3.278649"
                                 z3="-0.392748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.737649"
                                 y3="1.508542"
                                 z3="-0.994214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.122856"
                                 y3="-2.044708"
                                 z3="0.136661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.557556"
                                 y3="-2.70711"
                                 z3="-0.659257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.002032"
                                 y3="-1.903535"
                                 z3="0.860608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.841768"
                                 y3="-2.897954"
                                 z3="-0.10691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H17BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.03119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17BrO2/c1-8(2)4-5-9-10(13)6-7-11(15-3)12(9)14/h6-8,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,13,14,4,7,11,12,10,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32BrOOCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s1s7;s3s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.421673 0.000000 6.188287 2.864405 0.000000 5.044312 4.480089 7.017299 0.000000 3.970715 3.422148 5.660639 1.551628 0.000000 3.283675 2.902892 5.045998 2.607487 1.557161 0.000000 2.952677 2.470524 3.798800 3.954273 2.562325 1.520291 0.000000 4.815591 5.618647 8.057366 1.548033 2.571502 3.139508 4.567039 0.000000 6.109710 5.358058 7.778382 1.547525 2.539868 3.953287 5.093254 2.543652 0.000000 4.267306 1.410030 2.501682 4.687752 3.332635 2.544847 1.427407 5.598324 5.669427 0.000000 1.975313 3.730048 4.215842 4.902794 3.491883 2.590528 1.416416 5.240495 5.976439 2.422618 0.000000 4.791241 2.418362 1.402721 6.041990 4.610900 3.868752 2.490634 6.932335 6.927325 1.423772 2.816803 0.000000 2.902347 4.231819 3.701330 6.194143 4.709966 3.890050 2.479408 6.626354 7.161050 2.823647 1.408606 2.455447 0.000000 4.230010 3.708245 2.393431 6.667774 5.158147 4.374538 2.855065 7.352215 7.568833 2.440406 2.426465 1.411622 1.409498 0.000000 7.099719 2.905256 1.478645 7.374700 6.204288 5.479356 4.472172 8.445480 8.205053 3.096431 5.150454 2.475644 4.837865 3.619287 0.000000 5.698928 4.217077 6.967830 1.113053 2.171379 2.806676 4.188648 2.168036 2.167138 4.705295 5.334716 6.112098 6.600369 6.916886 7.099928 0.000000 4.691526 2.886417 5.097019 2.182593 1.109924 2.198158 2.755494 3.519313 2.695887 3.047875 3.813118 4.247071 4.813023 4.980996 5.632449 2.538689 0.000000 3.462696 4.175139 6.006522 2.181950 1.107989 2.177974 2.829184 2.799791 2.807294 3.782671 3.325187 4.871469 4.497726 5.146275 6.766693 3.087503 1.771831 0.000000 2.736349 3.933367 5.886678 2.882274 2.180196 1.102427 2.150268 2.826215 4.313944 3.415843 2.719034 4.615924 4.112909 4.872941 6.344926 3.204450 3.096728 2.477081 0.000000 4.236038 2.648043 5.134478 2.786411 2.196293 1.113148 2.181761 3.393867 4.199472 2.742749 3.422600 4.130925 4.611753 4.877380 5.259672 2.526856 2.618432 3.096283 1.761434 0.000000 5.865319 6.462963 9.022290 2.198379 3.532248 4.154776 5.621640 1.105669 2.754700 6.583746 6.339712 7.948072 7.727795 8.428316 9.324940 2.535590 4.357478 3.802031 3.855605 4.237866 0.000000 4.436770 5.486071 7.880768 2.216673 2.871322 2.845970 4.281103 1.105044 3.520387 5.382450 4.915653 6.708787 6.323770 7.088634 8.193464 2.513754 3.896614 3.204879 2.266478 2.976050 1.783327 0.000000 4.399020 6.115337 8.312186 2.195459 2.814036 3.491396 4.724897 1.107227 2.835547 5.883641 5.130937 7.114556 6.478396 7.347929 8.873915 3.095779 3.798100 2.586925 3.054913 4.035765 1.788151 1.787822 0.000000 6.592173 4.986238 7.337737 2.207592 2.781232 4.217928 5.162327 3.517418 1.106258 5.467772 6.147359 6.653188 7.205916 7.418868 7.727925 2.526046 2.471342 3.163181 4.816205 4.388799 3.779862 4.388018 3.851456 0.000000 5.868601 5.904706 8.076362 2.196831 2.813031 4.296683 5.294642 2.810313 1.106969 5.996123 5.949857 7.154798 7.089867 7.619793 8.678727 3.096656 3.050041 2.626676 4.540720 4.786173 3.106325 3.849288 2.651608 1.787877 0.000000 6.977510 6.216524 8.758162 2.202685 3.512307 4.791752 6.050152 2.787780 1.105747 6.630876 6.960760 7.931721 8.190789 8.612084 9.084284 2.517003 3.722692 3.824601 5.045520 4.888475 2.539192 3.790445 3.193637 1.789169 1.786756 0.000000 2.981247 5.324186 4.569635 6.994485 5.540347 4.768235 3.464815 7.278809 7.929143 3.916258 2.179075 3.445161 1.092643 2.177605 5.750839 7.488699 5.723578 5.170468 4.816681 5.554553 8.381762 6.962966 7.000875 8.039657 7.744419 8.956086 0.000000 5.086693 4.568589 2.567480 7.732776 6.212079 5.467654 3.948522 8.433776 8.577670 3.422240 3.428301 2.152961 2.184814 1.093672 3.820227 7.981187 5.972390 6.157614 5.952353 5.945486 9.512675 8.175670 8.398031 8.375675 8.595935 9.634781 2.527641 0.000000 5.338150 0.989337 3.843751 3.617844 2.774664 2.378195 2.509864 4.779914 4.555851 1.985128 3.907752 3.254989 4.692312 4.420298 3.845573 3.255075 2.332525 3.695325 3.425387 1.942257 5.561879 4.679723 5.375872 4.254061 5.202547 5.347794 5.768986 5.367304 0.000000 8.081797 3.861316 2.054032 8.321740 7.157052 6.529525 5.502941 9.456356 9.050342 4.109005 6.114935 3.339234 5.661896 4.340319 1.100547 8.038444 6.497481 7.693583 7.418983 6.318178 10.321803 9.248786 9.877001 8.486479 9.516075 9.927254 6.500468 4.307686 4.793591 0.000000 7.021480 3.330736 2.133326 7.680121 6.536538 5.573404 4.563279 8.601450 8.672826 3.348920 5.147905 2.759798 4.825182 3.703991 1.107257 7.368211 6.128274 7.116266 6.307431 5.283476 9.485837 8.209906 9.053604 8.308314 9.166574 9.525581 5.682365 3.892625 4.190314 1.806746 0.000000 7.154020 2.255573 2.138709 6.692762 5.669123 5.057304 4.315003 7.843067 7.479409 2.936692 5.258473 2.825374 5.227932 4.167670 1.101252 6.311492 5.038850 6.362123 6.000443 4.695256 8.649525 7.642111 8.365937 6.958557 8.051508 8.294892 6.235431 4.583352 3.094568 1.812578 1.808638 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4650935 0.3087470 0.1962365</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= 181 182 182 182 182 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7626 NPrTT= 37752 LenC2= 7011 LenP2D= 23077.</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= 185 RedAO= T EigKep= 4.36D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32.</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">-630.135366481884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.224300865728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088934383843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.437310418793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213009553065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.440266227706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002955808914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.453962189647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013695961941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454649441346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000687251699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454676116888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026675542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454687481438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011364549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454688500309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001018871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454688585380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454688593797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454688594487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454688594523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.454688594526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-630.454688595</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">6.190731557542e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.411934994179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.188198764622e+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=151355459.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123509 IEndB=      123509 NGot=   402653184 MDV=   254515061</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   254515061 LenY=   254480395</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=  17205 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">5.86887807e-01 -1.04156480e+00 1.78991703e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014935111 0.014459487 0.003451783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021944909 -0.023898039 0.008309224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007626254 -0.001982243 -0.001952101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137830 -0.002982174 -0.003094180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211282 -0.002995551 -0.002107040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000398647 0.001720834 0.007103604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001436085 0.000885168 0.005563113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087173 0.000573016 0.003846049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002303225 -0.002689305 0.001028472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009094733 0.010920168 -0.003696043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006493152 -0.002268833 -0.001820173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400681 0.015510707 -0.002024939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285643 0.013637061 -0.002898253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001549818 0.000967431 0.000361976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014841895 -0.005250977 -0.003655891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377680 0.002756066 -0.002411713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001028183 -0.002341133 0.000221685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000802945 -0.000489005 0.002297803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002908512 -0.001898391 -0.004283632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004701245 0.000968241 0.000809976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006158833 -0.002888157 0.002455848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001812267 0.002247616 0.005717455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196545 0.004245203 -0.005724177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004037241 -0.005671893 -0.003252090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113449 0.006200757 -0.004027345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006586921 -0.002224676 0.001981319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965529 0.001266001 0.000142787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001960695 -0.000781075 -0.000457034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010125255 0.001535020 -0.003482144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002181084 -0.007917529 0.000329595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000737295 -0.005641114 0.002150509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082217 -0.005972681 -0.000884441</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023898039</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005981002</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">-630.466439871845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466452967258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013095413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466452744119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000223139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466453035502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466453039074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466453041532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466453041675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466453041699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466453041672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-630.466453042</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">6.184035137189e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.384211213358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.174724404785e+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=151355459.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123509 IEndB=      123509 NGot=   402653184 MDV=   254515061</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   254515061 LenY=   254480395</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=  17205 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="185">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185</array>
                     <array dataType="xsd:string" dictRef="x:label" size="185">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="185">-18.804393 -18.781628 -9.977348 -9.965827 -9.959993 -9.936130 -9.933269 -9.916973 -9.914612 -9.911515 -9.910122 -9.902892 -9.885557 -9.885061 -0.984686 -0.952490 -0.800254 -0.745909 -0.744685 -0.709321 -0.675746 -0.659281 -0.620313 -0.616739 -0.589970 -0.557861 -0.532714 -0.506734 -0.499566 -0.466875 -0.441933 -0.421326 -0.412897 -0.406113 -0.400565 -0.394486 -0.383835 -0.375951 -0.364857 -0.353942 -0.353063 -0.339737 -0.333690 -0.326321 -0.322948 -0.316584 -0.310720 -0.295999 -0.289443 -0.286987 -0.283182 -0.261232 -0.253434 -0.238525 -0.213271 -0.189438 -0.048145 -0.042354 -0.034995 0.012979 0.040457 0.043662 0.048304 0.055742 0.083885 0.088113 0.103262 0.107096 0.114441 0.125777 0.128404 0.131484 0.136560 0.148654 0.153548 0.154824 0.162173 0.170414 0.173872 0.183228 0.185759 0.186739 0.191110 0.194886 0.204236 0.206653 0.223011 0.229363 0.232713 0.236334 0.248207 0.258034 0.265816 0.270887 0.287140 0.295852 0.296684 0.308607 0.312125 0.327107 0.336469 0.341010 0.348592 0.355502 0.362415 0.363094 0.375794 0.379575 0.385056 0.400815 0.407238 0.413752 0.421170 0.426561 0.430490 0.434274 0.445609 0.454697 0.462861 0.475858 0.482794 0.497810 0.516039 0.521072 0.551430 0.566340 0.589714 0.609723 0.625903 0.636630 0.675292 0.695077 0.720236 0.757787 0.769334 0.782850 0.810687 0.841114 0.869015 0.877518 0.922927 0.939753 0.944646 0.950920 0.965423 0.969534 0.989699 1.020702 1.035540 1.046749 1.064966 1.067793 1.081298 1.090071 1.110055 1.118368 1.130536 1.137722 1.159352 1.174769 1.187199 1.204509 1.239216 1.253157 1.288617 1.353523 1.395937 1.435736 1.724200 1.743384 7.991350 22.296341 22.504658 22.523127 22.553865 22.567793 22.623568 22.633747 22.651193 22.668181 22.671266 22.684530 22.784828 41.516182 41.557862</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="185">29.116641 29.117270 15.955385 15.955897 15.956340 15.958560 15.954496 15.956518 15.954689 15.954351 15.960204 15.957804 15.957028 15.957138 2.529429 2.583171 1.390440 1.271796 1.028300 1.495397 1.632938 1.539815 1.654398 1.337073 1.487643 1.575366 1.572794 1.215359 1.558343 1.515930 1.485322 0.979095 1.285867 1.157804 1.195482 1.072410 1.155247 1.199863 1.213087 1.301982 1.515597 1.028703 1.344445 1.207038 1.717724 1.330369 1.310082 1.594990 1.363237 1.269453 1.141403 1.428522 0.797653 1.713229 1.498373 1.794270 1.468953 1.557003 1.669116 1.524589 0.485306 0.358939 1.257286 0.997190 1.149617 1.546234 1.150322 1.672459 1.205959 1.086048 1.163841 1.158904 1.305745 1.026901 1.191594 1.396679 1.262627 1.425958 1.198018 1.299291 1.060547 1.311044 1.370117 1.175701 1.384020 1.417922 1.541142 1.437450 1.242528 1.167202 1.515375 1.509424 1.488899 1.378262 1.608200 1.846521 1.461399 1.430783 1.438282 1.686930 1.887867 1.372035 1.381606 1.740671 1.663811 2.063556 1.520398 1.704010 1.668278 1.626002 1.874625 1.959816 1.858411 1.933852 1.874391 2.027425 2.024519 1.863224 1.830963 2.001886 1.785866 2.055584 1.975119 1.998223 2.031517 1.986869 2.952573 2.648139 1.915902 2.068049 2.274092 2.285072 2.422665 2.397598 2.427316 2.284691 2.428623 2.769886 2.901594 2.797915 3.048871 2.837059 2.861503 2.977126 3.068324 2.908219 2.775602 2.752892 2.702019 2.643548 2.755197 2.856566 2.812872 2.820184 2.812150 2.777487 2.698603 2.866448 2.654982 2.627947 2.714008 2.709152 2.777561 2.630387 2.723901 2.847426 2.855270 2.835401 5.085608 5.399093 3.504552 57.406958 57.415545 57.391070 57.405670 57.410257 57.403143 57.397271 57.392381 57.394009 57.373430 57.389193 57.382404 105.845040 105.841866</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.184035137190D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6368.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T21:45:33.000+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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.011037 -0.437826 -0.253794 0.004706 -0.376551 -0.635984 0.574455 -0.712036 -0.733512 -0.036855 -0.468658 0.192132 -0.178458 -0.366058 -0.502000 0.182737 0.214309 0.240543 0.273350 0.170233 0.217132 0.220594 0.219110 0.216982 0.216959 0.217972 0.243955 0.262547 0.354143 0.222615 0.233982 0.234309</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="51">-9.93613 -9.93327 -9.91697 -9.91461 -9.91151 -9.91012 -9.90289 -9.88556 -9.88506 -0.98469 -0.95249 -0.80025 -0.74591 -0.74469 -0.70932 -0.67575 -0.65928 -0.62031 -0.61674 -0.58997 -0.55786 -0.53271 -0.50673 -0.49957 -0.46688 -0.44193 -0.42133 -0.41290 -0.40611 -0.40057 -0.39449 -0.38383 -0.37595 -0.36486 -0.35394 -0.35306 -0.33974 -0.33369 -0.32632 -0.32295 -0.31658 -0.31072 -0.29600 -0.28944 -0.28699 -0.28318 -0.26123 -0.25343 -0.23853 -0.21327 -0.18944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04815 -0.04235 -0.03499 0.01298 0.04046 0.04366 0.04830 0.05574 0.08389 0.08811 0.10326 0.10710 0.11444 0.12578 0.12840 0.13148 0.13656 0.14865 0.15355 0.15482 0.16217 0.17041 0.17387 0.18323 0.18576 0.18674 0.19111 0.19489 0.20424 0.20665 0.22301 0.22936 0.23271 0.23633 0.24821 0.25803 0.26582 0.27089 0.28714 0.29585 0.29668 0.30861 0.31212 0.32711 0.33647 0.34101 0.34859 0.35550 0.36242 0.36309 0.37579 0.37957 0.38506 0.40081 0.40724 0.41375 0.42117 0.42656 0.43049 0.43427 0.44561 0.45470 0.46286 0.47586 0.48279 0.49781 0.51604 0.52107 0.55143 0.56634 0.58971 0.60972 0.62590 0.63663 0.67529 0.69508 0.72024 0.75779 0.76933 0.78285 0.81069 0.84111 0.86902 0.87752 0.92293 0.93975 0.94465 0.95092 0.96542 0.96953 0.98970 1.02070 1.03554 1.04675 1.06497 1.06779 1.08130 1.09007 1.11006 1.11837 1.13054 1.13772 1.15935 1.17477 1.18720 1.20451 1.23922 1.25316 1.28862 1.35352 1.39594 1.43574 1.72420 1.74338 7.99135 22.29634 22.50466 22.52313 22.55386 22.56779 22.62357 22.63375 22.65119 22.66818 22.67127 22.68453 22.78483 41.51618 41.55786</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="185">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="185">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="185">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="185">1.21341 0.78646 1.19317 1.13557 1.33428 0.40167 0.34649 0.54088 0.02333 0.02448 0.02374 1.13229 0.85946 0.94547 0.90241 1.10107 1.05775 1.29997 0.30698 0.31581 0.51140 1.13232 0.85942 0.94190 0.90670 1.18642 1.07039 1.17277 0.37256 0.23720 0.40714 1.17436 0.81419 0.72493 0.54242 0.85222 0.88135 0.86548 0.02384 0.09668 0.02910 1.17433 0.81418 0.72443 0.63047 0.86149 0.91608 0.86719 0.07177 0.21220 0.10944 1.17424 0.81413 0.71528 0.71659 0.86076 0.92544 0.89219 0.09215 0.32222 0.14571 1.17432 0.81393 0.74537 0.37564 0.88996 0.89086 0.82338 -0.06454 -0.35769 0.16541 1.17426 0.81434 0.72488 0.69907 0.90211 0.89641 0.90408 0.19975 0.18122 0.20977 1.17427 0.81430 0.72500 0.69789 0.90333 0.91493 0.88097 0.20975 0.22915 0.16265 1.17440 0.81385 0.76238 0.38329 0.92383 0.75657 0.86145 0.08224 0.05189 0.19847 1.17450 0.81385 0.73712 0.77314 0.84734 0.83389 0.84530 0.12072 0.02190 0.27052 1.17438 0.81397 0.76512 0.32888 0.83932 0.87871 0.83222 0.06427 -0.07501 0.18385 1.17436 0.81410 0.75247 0.51103 0.87942 0.94796 0.79852 -0.02872 0.14291 0.20058 1.17436 0.81406 0.75135 0.55589 0.92588 0.89969 0.79615 0.15987 0.03107 0.24323 1.17437 0.81432 0.74875 0.68895 0.96761 0.78292 0.87676 0.19235 0.11275 0.15894 0.51653 0.30138 0.51504 0.27039 0.51178 0.25659 0.51017 0.21510 0.51279 0.28574 0.51085 0.27594 0.51353 0.26398 0.50933 0.27695 0.51139 0.27534 0.50962 0.27838 0.51105 0.27371 0.51240 0.23864 0.51034 0.22937 0.47998 0.15108 0.51418 0.25525 0.51273 0.27629 0.50919 0.22816</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.023476 -0.432600 -0.286819 -0.004573 -0.381581 -0.658716 0.543364 -0.705888 -0.712241 -0.008354 -0.438277 0.194273 -0.192633 -0.351551 -0.517724 0.182096 0.214568 0.231631 0.274729 0.201478 0.213202 0.222488 0.213718 0.213269 0.212000 0.215237 0.248960 0.260286 0.368938 0.230569 0.210984 0.262643</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.93621894e-01 -8.46300194e-01 5.00991204e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2547 -2.1511 1.2734</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7969</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.1566 -98.7961 -104.9003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2563 -2.7478 -4.1776</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1277 0.4882 -5.6160 -2.2563 -2.7478 -4.1776</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.4044 -99.8735 32.8334 -37.3718 -36.5220 19.9407 -11.2058 -29.9637 7.1442 7.3453</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4084.8523 -1939.3067 -418.5346 -6.3152 -105.0636 -33.7844 -149.1627 -95.4471 -145.3287 -928.3901 -803.6340 -410.1835 -76.9262 -11.3136 -15.8971</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">-630.466453</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.713E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.357E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8123549,0.3629885,-4.1753434,-1.677488,-2.0429458,-3.1059372</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4936219 -0.8463002 0.5009912</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.77699121"
                        y3="3.2335914"
                        z3="0.59218939">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001030 0.000006150 0.000002678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010544 -0.000018238 -0.000038480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005434 -0.000011842 0.000003145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007923 0.000001674 0.000010947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012139 -0.000013381 -0.000022379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022585 0.000016493 -0.000002651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005468 -0.000039744 -0.000007588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008013 -0.000008776 0.000001322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004268 -0.000001657 0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000031640 0.000042528 0.000028125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028851 0.000005447 -0.000029455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018632 0.000012800 -0.000014779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000036246 0.000015620 0.000010406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016760 -0.000028987 -0.000004907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006751 0.000024094 -0.000005446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005486 0.000000091 0.000005702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004372 0.000003146 0.000014508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003250 0.000004455 0.000005978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001929 0.000001038 0.000000609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003634 -0.000002523 0.000005028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003449 0.000003923 0.000009760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005834 0.000004689 -0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000357 -0.000001506 0.000001921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001509 -0.000003679 0.000011139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002653 -0.000001860 0.000007824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002668 -0.000003072 0.000008618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003132 -0.000002220 -0.000015183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004830 0.000005042 -0.000012130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000969 -0.000000120 0.000025389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008778 -0.000007800 -0.000002418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009353 0.000002786 -0.000004393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007548 -0.000004572 -0.000000087</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8201518"
                        y3="-1.89776138"
                        z3="-0.12397681"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.4092445"
                        y3="-1.03784717"
                        z3="-0.9968811"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.55168144"
                        y3="-0.91887137"
                        z3="-0.11719571"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.18408945"
                        y3="-0.30817055"
                        z3="-0.52251756"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23899149"
                        y3="-0.01623093"
                        z3="0.68010993"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14091323"
                        y3="0.44897524"
                        z3="0.24338136"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.37655098"
                        y3="0.03992172"
                        z3="0.77539159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.35491365"
                        y3="-1.30874867"
                        z3="-1.38117639"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11902365"
                        y3="-0.51980541"
                        z3="-0.13378429"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.51331808"
                        y3="1.81090797"
                        z3="0.13073844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42361527"
                        y3="-0.14062056"
                        z3="-0.55967994"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78576304"
                        y3="2.2179533"
                        z3="-0.31576794"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73683508"
                        y3="1.23284683"
                        z3="-0.64999979"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.70736493"
                        y3="-2.21914108"
                        z3="-0.15899065"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.35532125"
                        y3="-1.84713213"
                        z3="0.46475047"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.68171423"
                        y3="-0.98930829"
                        z3="-1.24057099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.35786371"
                        y3="0.6394949"
                        z3="-1.06966691"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.69735101"
                        y3="0.76002161"
                        z3="1.31468354"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.16818456"
                        y3="-0.92000939"
                        z3="1.32607467"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.36244928"
                        y3="-0.39904667"
                        z3="1.01584024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.86894835"
                        y3="0.26256524"
                        z3="1.73136839"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5517037"
                        y3="1.00025622"
                        z3="0.2528672"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.79096227"
                        y3="-2.01629052"
                        z3="-2.01768977"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5813387"
                        y3="-0.41283267"
                        z3="-1.9906409"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.31631711"
                        y3="-1.78400387"
                        z3="-1.1118957"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.03649465"
                        y3="3.27864937"
                        z3="-0.39274796"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7376487"
                        y3="1.50854178"
                        z3="-0.99421392"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.12285588"
                        y3="-2.04470765"
                        z3="0.13666066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.55755598"
                        y3="-2.70710951"
                        z3="-0.65925728"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.00203229"
                        y3="-1.90353503"
                        z3="0.86060845"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.84176808"
                        y3="-2.89795373"
                        z3="-0.10690973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.03119999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17BrO2/c1-8(2)4-5-9-10(13)6-7-11(15-3)12(9)14/h6-8,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,13,14,4,7,11,12,10,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32BrOOCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s1s7;s3s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s2;s15;s15;s15;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17BrO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.77699"
                        y3="3.23359"
                        z3="0.59219"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.82015"
                        y3="-1.89776"
                        z3="-0.12398"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.40925"
                        y3="-1.03785"
                        z3="-0.99688"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.55168"
                        y3="-0.91887"
                        z3="-0.1172"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.18409"
                        y3="-0.30817"
                        z3="-0.52252"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23899"
                        y3="-0.01623"
                        z3="0.68011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14091"
                        y3="0.44898"
                        z3="0.24338"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.37655"
                        y3="0.03992"
                        z3="0.77539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.35491"
                        y3="-1.30875"
                        z3="-1.38118"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11902"
                        y3="-0.51981"
                        z3="-0.13378"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.51332"
                        y3="1.81091"
                        z3="0.13074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42362"
                        y3="-0.14062"
                        z3="-0.55968"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78576"
                        y3="2.21795"
                        z3="-0.31577"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73684"
                        y3="1.23285"
                        z3="-0.6500"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.70737"
                        y3="-2.21914"
                        z3="-0.15899"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.35532"
                        y3="-1.84713"
                        z3="0.46475"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.68171"
                        y3="-0.98931"
                        z3="-1.24057"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.35786"
                        y3="0.6395"
                        z3="-1.06967"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.69735"
                        y3="0.76002"
                        z3="1.31468"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.16819"
                        y3="-0.92001"
                        z3="1.32608"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.36245"
                        y3="-0.39905"
                        z3="1.01584"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.86895"
                        y3="0.26257"
                        z3="1.73137"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5517"
                        y3="1.00026"
                        z3="0.25287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.79096"
                        y3="-2.01629"
                        z3="-2.01769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.58134"
                        y3="-0.41283"
                        z3="-1.99064"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.31632"
                        y3="-1.7840"
                        z3="-1.1119"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.03649"
                        y3="3.27865"
                        z3="-0.39275"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.73765"
                        y3="1.50854"
                        z3="-0.99421"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.12286"
                        y3="-2.04471"
                        z3="0.13666"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.55756"
                        y3="-2.70711"
                        z3="-0.65926"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.00203"
                        y3="-1.90354"
                        z3="0.86061"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.84177"
                        y3="-2.89795"
                        z3="-0.10691"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C12H17BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.03119999999984</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/C12H17BrO2/c1-8(2)4-5-9-10(13)6-7-11(15-3)12(9)14/h6-8,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,13,14,4,7,11,12,10,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32BrOOCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s1s7;s3s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s2;s15;s15;s15;/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-26446.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=000283888-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000280 0.000057 0.104253 0.030543</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.623834e-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">960.6168648107</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">423</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.776991"
                                 y3="3.233591"
                                 z3="0.592189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.820152"
                                 y3="-1.897761"
                                 z3="-0.123977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.409245"
                                 y3="-1.037847"
                                 z3="-0.996881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.551681"
                                 y3="-0.918871"
                                 z3="-0.117196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.184089"
                                 y3="-0.308171"
                                 z3="-0.522518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.238991"
                                 y3="-0.016231"
                                 z3="0.68011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.140913"
                                 y3="0.448975"
                                 z3="0.243381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.376551"
                                 y3="0.039922"
                                 z3="0.775392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.354914"
                                 y3="-1.308749"
                                 z3="-1.381176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.119024"
                                 y3="-0.519805"
                                 z3="-0.133784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.513318"
                                 y3="1.810908"
                                 z3="0.130738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.423615"
                                 y3="-0.140621"
                                 z3="-0.55968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.785763"
                                 y3="2.217953"
                                 z3="-0.315768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.736835"
                                 y3="1.232847"
                                 z3="-0.6500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.707365"
                                 y3="-2.219141"
                                 z3="-0.158991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.355321"
                                 y3="-1.847132"
                                 z3="0.46475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.681714"
                                 y3="-0.989308"
                                 z3="-1.240571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.357864"
                                 y3="0.639495"
                                 z3="-1.069667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.697351"
                                 y3="0.760022"
                                 z3="1.314684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.168185"
                                 y3="-0.920009"
                                 z3="1.326075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.362449"
                                 y3="-0.399047"
                                 z3="1.01584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.868948"
                                 y3="0.262565"
                                 z3="1.731368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.551704"
                                 y3="1.000256"
                                 z3="0.252867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.790962"
                                 y3="-2.016291"
                                 z3="-2.01769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.581339"
                                 y3="-0.412833"
                                 z3="-1.990641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.316317"
                                 y3="-1.784004"
                                 z3="-1.111896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.036495"
                                 y3="3.278649"
                                 z3="-0.392748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.737649"
                                 y3="1.508542"
                                 z3="-0.994214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.122856"
                                 y3="-2.044708"
                                 z3="0.136661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.557556"
                                 y3="-2.70711"
                                 z3="-0.659257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.002032"
                                 y3="-1.903535"
                                 z3="0.860608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.841768"
                                 y3="-2.897954"
                                 z3="-0.10691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H17BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.03119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17BrO2/c1-8(2)4-5-9-10(13)6-7-11(15-3)12(9)14/h6-8,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,13,14,4,7,11,12,10,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32BrOOCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s1s7;s3s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.421673 0.000000 6.188287 2.864405 0.000000 5.044311 4.480089 7.017299 0.000000 3.970715 3.422148 5.660639 1.551628 0.000000 3.283674 2.902892 5.045998 2.607487 1.557162 0.000000 2.952677 2.470524 3.798800 3.954272 2.562324 1.520291 0.000000 4.815591 5.618648 8.057367 1.548034 2.571503 3.139509 4.567039 0.000000 6.109710 5.358059 7.778383 1.547525 2.539868 3.953287 5.093254 2.543652 0.000000 4.267305 1.410030 2.501683 4.687751 3.332635 2.544847 1.427406 5.598325 5.669428 0.000000 1.975313 3.730047 4.215842 4.902793 3.491883 2.590528 1.416416 5.240495 5.976439 2.422617 0.000000 4.791241 2.418361 1.402721 6.041989 4.610899 3.868751 2.490634 6.932335 6.927325 1.423772 2.816803 0.000000 2.902346 4.231819 3.701330 6.194143 4.709965 3.890050 2.479408 6.626354 7.161050 2.823646 1.408606 2.455447 0.000000 4.230010 3.708245 2.393431 6.667774 5.158147 4.374538 2.855065 7.352216 7.568833 2.440406 2.426465 1.411623 1.409497 0.000000 7.099719 2.905256 1.478645 7.374700 6.204288 5.479356 4.472172 8.445480 8.205053 3.096431 5.150454 2.475644 4.837865 3.619287 0.000000 5.698927 4.217077 6.967830 1.113053 2.171378 2.806676 4.188647 2.168036 2.167138 4.705295 5.334715 6.112098 6.600369 6.916885 7.099928 0.000000 4.691525 2.886417 5.097019 2.182592 1.109923 2.198158 2.755493 3.519314 2.695888 3.047875 3.813117 4.247071 4.813022 4.980996 5.632449 2.538689 0.000000 3.462695 4.175139 6.006523 2.181950 1.107989 2.177975 2.829184 2.799791 2.807294 3.782671 3.325187 4.871469 4.497726 5.146275 6.766693 3.087502 1.771831 0.000000 2.736349 3.933367 5.886679 2.882274 2.180198 1.102428 2.150269 2.826215 4.313944 3.415843 2.719034 4.615925 4.112909 4.872941 6.344926 3.204451 3.096729 2.477082 0.000000 4.236038 2.648043 5.134479 2.786411 2.196293 1.113148 2.181761 3.393867 4.199472 2.742750 3.422600 4.130925 4.611753 4.877381 5.259672 2.526856 2.618432 3.096283 1.761434 0.000000 5.865319 6.462962 9.022291 2.198379 3.532248 4.154777 5.621639 1.105669 2.754700 6.583746 6.339712 7.948071 7.727794 8.428316 9.324939 2.535589 4.357477 3.802031 3.855605 4.237865 0.000000 4.436769 5.486071 7.880768 2.216673 2.871322 2.845970 4.281103 1.105043 3.520386 5.382449 4.915652 6.708786 6.323770 7.088634 8.193463 2.513753 3.896614 3.204879 2.266478 2.976048 1.783327 0.000000 4.399021 6.115337 8.312186 2.195459 2.814037 3.491397 4.724897 1.107227 2.835547 5.883642 5.130938 7.114556 6.478396 7.347930 8.873915 3.095779 3.798100 2.586925 3.054914 4.035764 1.788151 1.787822 0.000000 6.592173 4.986238 7.337737 2.207592 2.781232 4.217928 5.162327 3.517419 1.106258 5.467772 6.147359 6.653187 7.205916 7.418868 7.727925 2.526046 2.471343 3.163181 4.816206 4.388799 3.779862 4.388018 3.851456 0.000000 5.868601 5.904706 8.076363 2.196831 2.813032 4.296684 5.294642 2.810314 1.106969 5.996124 5.949857 7.154798 7.089868 7.619793 8.678727 3.096656 3.050042 2.626676 4.540721 4.786173 3.106324 3.849288 2.651608 1.787877 0.000000 6.977510 6.216524 8.758163 2.202685 3.512307 4.791753 6.050151 2.787781 1.105746 6.630876 6.960760 7.931721 8.190789 8.612084 9.084284 2.517003 3.722692 3.824601 5.045520 4.888475 2.539192 3.790445 3.193637 1.789170 1.786756 0.000000 2.981247 5.324185 4.569634 6.994485 5.540347 4.768235 3.464815 7.278809 7.929144 3.916257 2.179075 3.445161 1.092643 2.177604 5.750839 7.488699 5.723577 5.170468 4.816681 5.554553 8.381762 6.962965 7.000876 8.039657 7.744419 8.956086 0.000000 5.086693 4.568589 2.567480 7.732776 6.212079 5.467654 3.948523 8.433777 8.577671 3.422240 3.428302 2.152962 2.184814 1.093673 3.820227 7.981187 5.972390 6.157614 5.952354 5.945486 9.512676 8.175670 8.398032 8.375675 8.595936 9.634781 2.527640 0.000000 5.338149 0.989338 3.843751 3.617844 2.774664 2.378195 2.509864 4.779914 4.555851 1.985129 3.907752 3.254989 4.692313 4.420298 3.845573 3.255074 2.332526 3.695326 3.425388 1.942258 5.561878 4.679723 5.375872 4.254061 5.202547 5.347794 5.768986 5.367305 0.000000 8.081797 3.861316 2.054032 8.321740 7.157051 6.529525 5.502941 9.456356 9.050343 4.109006 6.114936 3.339234 5.661896 4.340319 1.100547 8.038444 6.497481 7.693584 7.418983 6.318179 10.321802 9.248785 9.877001 8.486479 9.516075 9.927254 6.500468 4.307687 4.793591 0.000000 7.021479 3.330736 2.133325 7.680120 6.536537 5.573403 4.563279 8.601450 8.672826 3.348919 5.147905 2.759798 4.825181 3.703991 1.107257 7.368211 6.128273 7.116266 6.307431 5.283477 9.485836 8.209905 9.053604 8.308313 9.166574 9.525581 5.682365 3.892625 4.190314 1.806746 0.000000 7.154020 2.255573 2.138709 6.692762 5.669122 5.057304 4.315004 7.843067 7.479409 2.936692 5.258473 2.825374 5.227932 4.167670 1.101253 6.311492 5.038850 6.362124 6.000443 4.695257 8.649525 7.642111 8.365937 6.958557 8.051508 8.294892 6.235430 4.583352 3.094568 1.812577 1.808638 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17BrO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.998849"
                                 y3="2.588866"
                                 z3="-0.078956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.448864"
                                 y3="-2.237511"
                                 z3="-0.409589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.925006"
                                 y3="-1.115626"
                                 z3="0.493136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.011285"
                                 y3="-2.036447"
                                 z3="-0.038322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.732613"
                                 y3="-1.282309"
                                 z3="0.413145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.939628"
                                 y3="-0.624087"
                                 z3="-0.75419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.376829"
                                 y3="-0.014414"
                                 z3="-0.299739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.043836"
                                 y3="-1.090147"
                                 z3="-0.697687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.644342"
                                 y3="-2.776172"
                                 z3="1.16454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.523043"
                                 y3="-0.852674"
                                 z3="-0.154817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.533679"
                                 y3="1.349239"
                                 z3="0.049666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.778338"
                                 y3="-0.337343"
                                 z3="0.276218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.754424"
                                 y3="1.882407"
                                 z3="0.507579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.873412"
                                 y3="1.031314"
                                 z3="0.608513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.344627"
                                 y3="-2.060667"
                                 z3="-0.563844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.713101"
                                 y3="-2.799123"
                                 z3="-0.792178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.075066"
                                 y3="-1.983792"
                                 z3="0.967657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.014293"
                                 y3="-0.490785"
                                 z3="1.135492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.562811"
                                 y3="0.162297"
                                 z3="-1.210906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.773752"
                                 y3="-1.373179"
                                 z3="-1.560692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.961946"
                                 y3="-1.641744"
                                 z3="-0.972131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.651794"
                                 y3="-0.617786"
                                 z3="-1.616545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.330753"
                                 y3="-0.282211"
                                 z3="0.002934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.928093"
                                 y3="-3.478226"
                                 z3="1.631353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.964867"
                                 y3="-2.054875"
                                 z3="1.94067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.5347"
                                 y3="-3.353621"
                                 z3="0.853911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.83709"
                                 y3="2.939619"
                                 z3="0.770902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.840158"
                                 y3="1.40882"
                                 z3="0.953492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.524674"
                                 y3="-2.495178"
                                 z3="-0.650982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.297183"
                                 y3="-2.476726"
                                 z3="-0.202268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.507418"
                                 y3="-1.523394"
                                 z3="-1.518231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.597502"
                                 y3="-2.857523"
                                 z3="-0.703782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H17BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.03119999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17BrO2/c1-8(2)4-5-9-10(13)6-7-11(15-3)12(9)14/h6-8,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,13,14,4,7,11,12,10,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32BrOOCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s1s7;s3s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4650936 0.3087470 0.1962365</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= 7626 NPrTT= 37752 LenC2= 7011 LenP2D= 23077.</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= 185 RedAO= T EigKep= 4.36D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32.</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">-630.168658476541</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.248232671082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079574194541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.449494217372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201261546289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.455689438175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006195220804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.465762108373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010072670198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466346373797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000584265423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466374390762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028016965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466380058933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005668171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466380949814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000890880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466381059095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466381068484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466381069431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466381069464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.466381069465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-630.466381069</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">6.184036918779e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.384211748717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.174724810959e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=151355767.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123817 IEndB=      123817 NGot=   402653184 MDV=   254514753</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   254514753 LenY=   254480087</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=  17205 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652675 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=151241482.</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= 17205 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.30D-15 1.01D-09 XBig12= 2.96D+02 9.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.30D-15 1.01D-09 XBig12= 7.85D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.30D-15 1.01D-09 XBig12= 3.03D-01 4.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.30D-15 1.01D-09 XBig12= 1.00D-04 8.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.30D-15 1.01D-09 XBig12= 1.06D-08 1.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.30D-15 1.01D-09 XBig12= 1.07D-12 2.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.30D-15 1.01D-09 XBig12= 7.10D-16 3.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 99 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 155.47 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">197.895 -16.646 171.679 9.262 8.145 96.833</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">319.788 -44.330 317.748 30.925 26.600 160.001</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">PT1718.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T21:52:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.80439 -18.78163 -9.97735 -9.96582 -9.95998 -9.93613 -9.93326 -9.91697 -9.91461 -9.91151 -9.91012 -9.90289 -9.88555 -9.88506 -0.98468 -0.95249 -0.80025 -0.74590 -0.74468 -0.70932 -0.67574 -0.65928 -0.62031 -0.61674 -0.58997 -0.55786 -0.53271 -0.50673 -0.49956 -0.46687 -0.44193 -0.42132 -0.41289 -0.40611 -0.40056 -0.39448 -0.38383 -0.37595 -0.36486 -0.35394 -0.35306 -0.33974 -0.33369 -0.32632 -0.32294 -0.31658 -0.31072 -0.29600 -0.28944 -0.28698 -0.28318 -0.26122 -0.25341 -0.23852 -0.21327 -0.18944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04812 -0.04235 -0.03499 0.01298 0.04040 0.04365 0.04832 0.05575 0.08387 0.08811 0.10327 0.10710 0.11444 0.12578 0.12840 0.13148 0.13656 0.14865 0.15354 0.15483 0.16218 0.17041 0.17388 0.18323 0.18577 0.18674 0.19111 0.19488 0.20423 0.20665 0.22301 0.22937 0.23271 0.23636 0.24821 0.25806 0.26582 0.27088 0.28714 0.29584 0.29669 0.30861 0.31213 0.32712 0.33648 0.34096 0.34858 0.35551 0.36242 0.36310 0.37581 0.37960 0.38507 0.40084 0.40722 0.41378 0.42121 0.42659 0.43052 0.43427 0.44560 0.45474 0.46287 0.47590 0.48282 0.49781 0.51605 0.52107 0.55141 0.56636 0.58971 0.60971 0.62590 0.63663 0.67529 0.69506 0.72020 0.75778 0.76934 0.78285 0.81068 0.84111 0.86901 0.87751 0.92293 0.93975 0.94465 0.95093 0.96543 0.96953 0.98972 1.02071 1.03554 1.04675 1.06497 1.06780 1.08131 1.09008 1.11006 1.11840 1.13054 1.13771 1.15936 1.17478 1.18722 1.20454 1.23919 1.25316 1.28862 1.35353 1.39595 1.43573 1.72419 1.74342 7.99132 22.29634 22.50466 22.52313 22.55387 22.56780 22.62357 22.63375 22.65120 22.66818 22.67127 22.68453 22.78483 41.51618 41.55787</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Br O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.023410 -0.432536 -0.286851 -0.004364 -0.381676 -0.658561 0.543312 -0.706024 -0.712287 -0.008533 -0.438330 0.194472 -0.192609 -0.351630 -0.517722 0.182051 0.214586 0.231641 0.274698 0.201454 0.213233 0.222516 0.213731 0.213268 0.212004 0.215222 0.248944 0.260275 0.368930 0.230574 0.210977 0.262649</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 O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.023410 -0.063607 -0.286851 0.177687 0.064550 -0.182409 0.543312 -0.056544 -0.071793 -0.008533 -0.438330 0.194472 0.056334 -0.091356 0.186478</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">-3.88160752e-01 -8.15603735e-01 -6.28490317e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97894586e+02 -1.66463350e+01 1.71678858e+02 9.26245450e+00 8.14523605e+00 9.68325930e+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">-15.0716 -8.5467 -2.8562 0.0002 0.0004 0.0005 15.2068 24.7906 54.3858</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">8.3098 24.5476 54.3726 58.7795 88.8019 109.4228 131.8751 155.0823 169.3200 207.1020 220.8308 239.3589 249.7174 253.0893 278.9432 292.9176 317.6456 355.4901 382.1350 388.9777 405.1719 432.1318 472.2597 537.6476 550.8559 602.6988 606.7779 669.3705 741.2876 771.2287 806.6829 811.4533 834.7430 895.3693 911.6848 926.4602 935.3382 949.3457 966.8922 992.5459 1030.2760 1077.1106 1112.5875 1123.6527 1126.8490 1154.6654 1162.9911 1175.6670 1196.8855 1206.4888 1222.5078 1259.1443 1272.6177 1278.8310 1310.3903 1331.0000 1342.4998 1376.1158 1381.7654 1393.2897 1406.2148 1429.6582 1450.5555 1458.7383 1463.3970 1468.5644 1476.5214 1480.3606 1481.7699 1488.8167 1501.1262 1581.3501 1597.8597 2936.4572 2939.1994 2965.2495 2968.5401 2973.0225 2977.4262 3025.6336 3061.0592 3065.6365 3068.5424 3070.6207 3074.5554 3088.4029 3130.8009 3162.6928 3182.9659 3578.6724</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">2.5452 4.7661 3.5144 3.5490 2.3164 2.5065 3.9811 2.1869 2.2610 1.1582 3.6338 1.2762 2.9967 4.4418 1.7029 2.5193 3.6005 2.5672 2.6749 3.3874 3.1012 2.2854 4.7793 4.4165 4.7705 5.6266 4.8317 4.0645 5.1613 1.3438 1.4623 3.3878 3.7101 4.2279 1.1842 1.7335 1.3393 1.4017 1.9869 3.5804 3.1247 1.7198 1.2370 1.3602 2.3170 1.3476 2.7592 1.7546 1.7366 1.8556 2.1069 1.2692 1.8231 1.3274 1.4160 1.4184 1.5024 1.2728 4.1572 1.2206 5.4605 1.2735 1.6484 1.2958 1.0949 1.0455 1.0707 1.0574 1.0587 1.0525 1.1040 6.8966 7.4269 1.0749 1.0790 1.0558 1.0389 1.0382 1.0352 1.0981 1.0992 1.0949 1.0972 1.0979 1.0978 1.0965 1.1050 1.0882 1.0975 1.0650</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0001 0.0017 0.0061 0.0072 0.0108 0.0177 0.0408 0.0310 0.0382 0.0293 0.1044 0.0431 0.1101 0.1676 0.0781 0.1274 0.2140 0.1911 0.2301 0.3020 0.3000 0.2514 0.6280 0.7522 0.8529 1.2042 1.0481 1.0730 1.6710 0.4709 0.5606 1.3143 1.5232 1.9970 0.5799 0.8767 0.6903 0.7443 1.0944 2.0782 1.9542 1.1756 0.9022 1.0118 1.7334 1.0586 2.1988 1.4289 1.4657 1.5914 1.8553 1.1855 1.7397 1.2790 1.4325 1.4805 1.5953 1.4201 4.6765 1.3960 6.3619 1.5336 2.0436 1.6246 1.3815 1.3285 1.3754 1.3653 1.3695 1.3746 1.4657 10.1611 11.1722 5.4609 5.4922 5.4698 5.3939 5.4067 5.4069 5.9228 6.0683 6.0626 6.0868 6.0993 6.1143 6.1622 6.3812 6.4133 6.5513 8.0362</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0162 0.0545 2.0462 2.1179 1.3233 0.1354 1.1943 1.0825 4.7896 0.2215 2.0641 0.7156 2.1682 2.0511 56.9370 25.3066 29.2858 8.6149 0.7871 4.2332 0.8106 2.4103 10.3420 11.6294 5.1372 5.3964 8.4608 4.3482 4.0970 2.6309 43.7868 16.8108 40.8693 44.9556 3.4372 5.4448 1.0297 3.1290 2.5784 15.1250 11.2515 29.4065 5.7402 17.5603 5.0828 3.3316 54.6844 12.1703 87.3182 97.8925 161.6573 8.6926 2.9974 4.3911 2.8235 6.7668 1.8399 23.4589 4.5282 16.4352 54.9204 12.0377 106.9837 44.2510 7.1198 2.3188 2.9640 18.3672 9.7051 27.8056 14.6341 7.8629 5.8867 4.9614 52.7936 18.3251 52.3282 16.8807 88.1601 16.0914 9.6465 5.7566 63.4954 63.1461 58.7903 36.2361 16.7518 1.8251 3.9177 35.6739</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000283888</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7969</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2790485</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4937918 -0.8461061 0.501151</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.59" size="3">-0.000002630 0.000012925 -0.000004173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000007975 0.000000161 -0.000000402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000004451 -0.000017248 -0.000003294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000008136 0.000006594 -0.000007200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000017879 -0.000069943 0.000013328</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.820152"
                        y3="-1.897761"
                        z3="-0.123977"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.409245"
                        y3="-1.037847"
                        z3="-0.996881"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.551681"
                        y3="-0.918871"
                        z3="-0.117196"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.184089"
                        y3="-0.308171"
                        z3="-0.522518"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.238991"
                        y3="-0.016231"
                        z3="0.68011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.140913"
                        y3="0.448975"
                        z3="0.243381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.376551"
                        y3="0.039922"
                        z3="0.775392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.354914"
                        y3="-1.308749"
                        z3="-1.381176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.119024"
                        y3="-0.519805"
                        z3="-0.133784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.513318"
                        y3="1.810908"
                        z3="0.130738"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.423615"
                        y3="-0.140621"
                        z3="-0.55968"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.785763"
                        y3="2.217953"
                        z3="-0.315768"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.736835"
                        y3="1.232847"
                        z3="-0.6500"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.707365"
                        y3="-2.219141"
                        z3="-0.158991"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.355321"
                        y3="-1.847132"
                        z3="0.46475"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.681714"
                        y3="-0.989308"
                        z3="-1.240571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.357864"
                        y3="0.639495"
                        z3="-1.069667"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.697351"
                        y3="0.760022"
                        z3="1.314684"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.168185"
                        y3="-0.920009"
                        z3="1.326075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.362449"
                        y3="-0.399047"
                        z3="1.01584"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.868948"
                        y3="0.262565"
                        z3="1.731368"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.551704"
                        y3="1.000256"
                        z3="0.252867"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.790962"
                        y3="-2.016291"
                        z3="-2.01769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.581339"
                        y3="-0.412833"
                        z3="-1.990641"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.316317"
                        y3="-1.784004"
                        z3="-1.111896"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.036495"
                        y3="3.278649"
                        z3="-0.392748"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.737649"
                        y3="1.508542"
                        z3="-0.994214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.122856"
                        y3="-2.044708"
                        z3="0.136661"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.557556"
                        y3="-2.70711"
                        z3="-0.659257"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.002032"
                        y3="-1.903535"
                        z3="0.860608"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.841768"
                        y3="-2.897954"
                        z3="-0.10691"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.03119999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17BrO2/c1-8(2)4-5-9-10(13)6-7-11(15-3)12(9)14/h6-8,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,13,14,4,7,11,12,10,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32BrOOCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s1s7;s3s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
