<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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="1.85116"
                        y3="-4.07837"
                        z3="-2.09711"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.90593"
                        y3="-0.0711"
                        z3="-0.54353"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.57206"
                        y3="-1.54952"
                        z3="1.13373"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.25443"
                        y3="1.23706"
                        z3="0.80731"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.89139"
                        y3="0.30752"
                        z3="-0.3582"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.13816"
                        y3="2.08393"
                        z3="0.10438"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.7956"
                        y3="-0.35047"
                        z3="2.61961"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.00349"
                        y3="2.50848"
                        z3="-1.06586"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.31709"
                        y3="-0.79085"
                        z3="-0.04613"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.99741"
                        y3="-0.36381"
                        z3="0.55256"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43512"
                        y3="0.06033"
                        z3="0.07844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.44025"
                        y3="-2.02096"
                        z3="-0.69251"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.68793"
                        y3="-0.33517"
                        z3="-0.43226"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.68821"
                        y3="-2.39558"
                        z3="-1.20729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.80701"
                        y3="-1.58533"
                        z3="-1.08706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.45774"
                        y3="1.1958"
                        z3="-0.64945"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49521"
                        y3="-1.42611"
                        z3="2.1724"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.88224"
                        y3="2.42088"
                        z3="0.12436"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.93393"
                        y3="1.66357"
                        z3="0.15441"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.39932"
                        y3="1.21011"
                        z3="-1.79594"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.94198"
                        y3="-2.7903"
                        z3="2.55227"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.40721"
                        y3="3.38136"
                        z3="1.14354"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.96138"
                        y3="0.47734"
                        z3="1.28273"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.43463"
                        y3="-2.67137"
                        z3="-0.78195"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.78387"
                        y3="-1.87474"
                        z3="-1.48317"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.48348"
                        y3="1.71399"
                        z3="1.15103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.44266"
                        y3="2.33532"
                        z3="-0.5582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.01549"
                        y3="1.8473"
                        z3="0.1927"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0645"
                        y3="1.92663"
                        z3="-2.56575"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.48996"
                        y3="0.2228"
                        z3="-2.28083"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4059"
                        y3="1.5233"
                        z3="-1.47389"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.72953"
                        y3="-2.74905"
                        z3="3.32127"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.10715"
                        y3="-3.3915"
                        z3="2.95065"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.33535"
                        y3="-3.3463"
                        z3="1.68468"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.73451"
                        y3="3.13099"
                        z3="2.16486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.71746"
                        y3="4.41051"
                        z3="0.91142"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.7083"
                        y3="3.37412"
                        z3="1.1618"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C14H15BrO7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.0495999999998</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/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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-6022.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=000262287.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">000262287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 11 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">14 10 16 10 17 11 18 13 19 16 17 18 10 11 12 23 13 14 24 15 15 25 20 21 22 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.9105 1.4535 1.3859 1.4401 1.3951 1.3959 1.4165 1.3663 1.4503 1.208 1.203 1.1996 1.5062 1.4107 1.395 1.1144 1.4095 1.401 1.0938 1.4163 1.3866 1.0931 1.4837 1.4849 1.4788 1.0948 1.0956 1.0977 1.1037 1.1037 1.1023 1.1015 1.1032 1.103 1.1013 1.0997 1.1157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 10 11 13 10 10 11 2 2 2 3 3 9 4 4 9 9 9 14 5 5 11 1 1 12 13 13 14 2 2 6 3 3 7 4 4 8 5 5 5 26 26 27 16 16 16 29 29 30 17 17 17 32 32 33 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">16 17 18 19 11 12 12 3 9 23 9 23 23 9 13 13 14 24 24 11 15 15 12 15 15 14 25 25 6 20 20 7 21 21 8 22 22 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.3805 119.4508 119.1296 118.9986 119.0448 120.7444 120.1987 102.7519 107.6293 111.2416 105.975 111.7117 116.5002 116.8826 122.7357 120.2069 118.9911 119.4457 121.5626 129.1423 111.4815 119.336 118.8578 119.0946 122.0473 119.2125 118.4494 122.3379 121.27 108.6966 130.0191 121.4057 107.9562 130.6329 120.8542 107.1532 131.9784 110.6539 109.282 101.4036 112.2938 111.4636 111.2139 110.6538 112.5189 110.886 107.4113 107.2389 107.9112 111.0581 111.4295 111.6656 108.02 108.2414 106.2134 113.3289 111.8229 109.162 108.9448 106.2893 106.9544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">16 16 16 10 10 17 17 17 10 10 18 18 11 11 19 19 13 13 13 11 11 11 12 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 24 24 5 5 11 11 1 1 12 12 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">10 10 10 16 16 10 10 10 17 17 11 11 18 18 13 13 19 19 19 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">3 9 23 6 20 2 9 23 7 21 9 13 8 22 11 15 26 27 28 2 3 23 2 3 23 4 13 4 13 14 24 14 24 5 15 5 15 1 15 1 15 14 25 14 25 13 25 13 25 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">127.4102 -120.9975 7.7464 4.4207 -176.8252 -91.4507 155.7331 27.8861 -2.0676 178.6741 -92.4529 92.3494 -16.4383 164.775 -8.7981 173.5618 55.5997 -68.5514 173.9557 110.6221 -139.9948 -15.0557 -70.6438 38.7393 163.6783 2.495 177.821 -176.2462 -0.9202 -178.4472 1.2682 0.2722 179.9877 -1.5472 175.9337 -176.5905 0.8904 -179.7904 0.4093 0.5005 -179.2999 177.6778 -2.4839 -0.2228 179.6155 179.7681 -0.0636 -0.432 179.7363 -117.7653 2.3975 123.3647 60.8442 -178.993 -58.0258 -175.8476 63.6732 -54.9255 4.9865 -115.4926 125.9087 18.511 142.1219 -99.7338 -160.0879 -36.477 81.6673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13041 NPrTT= 66558 LenC2= 11694 LenP2D= 37023.</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= 251 RedAO= T EigKep= 3.92D-04 NBF= 251</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251</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 40 out of a maximum of 175</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="105">0.00035 0.00107 0.00133 0.00357 0.00661 0.00823 0.00949 0.01252 0.01532 0.01786 0.01912 0.01941 0.02072 0.02114 0.02145 0.02190 0.02199 0.02370 0.02681 0.02991 0.04040 0.04189 0.04766 0.05186 0.06889 0.07020 0.07406 0.07574 0.07589 0.07696 0.08011 0.09507 0.10046 0.10522 0.10790 0.15012 0.15715 0.15916 0.15992 0.16002 0.16013 0.16026 0.16055 0.16143 0.16496 0.16567 0.16613 0.16752 0.16962 0.18031 0.19796 0.20151 0.21612 0.23172 0.23526 0.23967 0.24539 0.24805 0.24960 0.25010 0.25080 0.25136 0.25603 0.26307 0.26732 0.27628 0.29857 0.31927 0.32173 0.32928 0.33093 0.33289 0.33334 0.33341 0.33422 0.33559 0.33650 0.33727 0.33948 0.33970 0.34080 0.34269 0.34326 0.34408 0.34530 0.35050 0.35648 0.36159 0.38982 0.39378 0.40283 0.41082 0.42216 0.43966 0.45303 0.45751 0.45810 0.47774 0.47991 0.50051 0.63257 0.75722 0.91908 1.01376 1.04377</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.52805348D-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">0.00126542 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000177 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">3.70749 2.81873 2.66712 2.76983 2.68404 2.70509 2.72755 2.63167 2.78636 2.35800 2.35444 2.34333 2.85047 2.67702 2.66999 2.08419 2.68909 2.65759 2.06282 2.68097 2.65092 2.06457 2.85033 2.85126 2.84279 2.08480 2.08522 2.08033 2.07766 2.08222 2.08837 2.07778 2.08257 2.08840 2.08081 2.07928 2.08803 2.04208 2.02551 2.05337 2.11889 2.09203 2.08654 2.10444 1.83689 1.92628 1.89018 1.88028 1.93859 1.98602 2.05444 2.12863 2.09963 2.06735 2.09010 2.12573 2.21998 1.98926 2.07384 2.07895 2.07584 2.12828 2.09200 2.05808 2.13305 2.14926 1.92096 2.21296 2.14091 1.91555 2.22664 2.13149 1.90902 2.24261 1.94738 1.93201 1.82272 1.92297 1.92638 1.91000 1.91521 1.93045 1.90699 1.92808 1.90328 1.87920 1.91601 1.93135 1.91004 1.92865 1.90283 1.87426 1.94526 1.91989 1.87165 1.93516 1.89128 1.89871 2.28418 -1.97492 0.20969 0.14049 -3.00353 -1.31225 2.91550 0.72955 -0.02537 3.10287 -1.80750 1.36746 -0.11169 3.01797 0.44218 -2.71491 0.62510 -1.52318 2.70611 1.92013 -2.36628 -0.20891 -1.20075 0.79602 2.95340 0.02430 3.13311 -3.13822 -0.02941 3.11623 -0.02822 -0.00451 3.13423 -0.00787 -3.13330 -3.11526 0.04250 -3.13304 0.02537 0.01146 -3.11331 3.13353 0.00323 -0.02215 3.13072 -3.13675 -0.00694 -0.01195 3.11786 -2.87402 -0.74246 1.32321 0.26503 2.39659 -1.82093 2.90438 0.77098 -1.29105 -0.25140 -2.38480 1.83635 0.58288 2.73666 -1.48440 -2.57162 -0.41783 1.64429</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">0.00000 -0.00001 0.00004 0.00001 -0.00004 -0.00007 0.00001 0.00006 0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">0.00002 0.00004 0.00001 -0.00003 -0.00002 -0.00025 0.00002 0.00012 0.00016 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00010 -0.00006 0.00000 -0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00006 -0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00018 -0.00007 0.00000 -0.00007 0.00007 -0.00001 0.00009 -0.00001 -0.00001 0.00003 -0.00008 -0.00005 0.00016 -0.00012 -0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00006 0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00013 0.00012 -0.00020 0.00014 -0.00001 0.00007 0.00007 0.00009 -0.00023 0.00026 -0.00007 -0.00013 -0.00003 -0.00004 0.00008 -0.00010 0.00004 0.00005 -0.00004 0.00000 0.00003 -0.00010 0.00002 0.00009 0.00006 0.00009 0.00004 0.00046 0.00064 0.00029 0.00019 0.00028 0.00016 0.00016 -0.00053 -0.00060 -0.00049 -0.00040 -0.00066 -0.00053 0.00118 0.00101 0.00098 0.00043 0.00047 0.00044 0.00046 0.00049 0.00047 -0.00006 0.00002 -0.00009 -0.00001 -0.00008 -0.00004 -0.00006 -0.00001 0.00029 0.00016 0.00021 0.00008 0.00008 0.00006 0.00003 0.00002 -0.00020 -0.00018 -0.00008 -0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00122 0.00164 0.00140 0.00141 0.00184 0.00159 0.00078 0.00095 0.00086 0.00078 0.00095 0.00086 0.00089 0.00074 0.00086 0.00099 0.00084 0.00096</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">-0.00003 -0.00006 0.00005 0.00004 -0.00004 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00017 0.00004 0.00004 0.00002 0.00002 -0.00006 0.00004 0.00000 -0.00005 -0.00002 0.00001 -0.00002 0.00007 -0.00003 0.00009 -0.00006 -0.00001 -0.00002 0.00003 0.00017 -0.00018 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00005 0.00000 0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00004 -0.00001 -0.00001 -0.00008 0.00008 -0.00006 0.00015 -0.00008 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00007 0.00006 0.00010 -0.00018 -0.00024 -0.00007 -0.00002 -0.00011 0.00011 0.00023 0.00002 0.00001 0.00012 0.00008 -0.00109 -0.00097 0.00093 0.00100 0.00103 0.00014 0.00012 0.00016 0.00003 0.00001 0.00004 -0.00025 -0.00024 -0.00013 -0.00012 0.00023 0.00014 0.00011 0.00002 0.00018 0.00006 0.00017 0.00005 -0.00007 -0.00003 0.00002 0.00006 -0.00009 -0.00007 0.00002 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00060 -0.00065 -0.00066 -0.00065 -0.00071 -0.00072 0.00222 0.00236 0.00246 0.00236 0.00249 0.00259 0.00008 0.00004 0.00005 0.00004 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">-0.00001 -0.00002 0.00006 0.00001 -0.00006 -0.00030 0.00002 0.00016 0.00016 -0.00001 0.00005 0.00000 -0.00003 0.00005 0.00003 -0.00001 0.00012 -0.00007 0.00000 -0.00009 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00007 -0.00001 -0.00004 -0.00003 0.00007 -0.00001 0.00004 -0.00004 0.00003 0.00000 -0.00002 -0.00016 0.00002 0.00022 -0.00005 0.00002 -0.00013 0.00011 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00008 0.00026 -0.00017 -0.00002 -0.00004 0.00007 0.00017 -0.00023 0.00006 0.00007 -0.00004 -0.00002 0.00004 0.00005 -0.00009 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00006 -0.00013 0.00003 -0.00015 0.00013 0.00004 0.00006 0.00009 0.00007 -0.00021 0.00021 -0.00004 -0.00014 -0.00004 -0.00012 0.00016 -0.00016 0.00019 -0.00003 -0.00006 -0.00003 0.00005 -0.00010 0.00005 0.00010 0.00013 0.00015 0.00014 0.00028 0.00041 0.00022 0.00017 0.00018 0.00026 0.00039 -0.00050 -0.00059 -0.00038 -0.00032 -0.00176 -0.00151 0.00211 0.00201 0.00201 0.00057 0.00059 0.00060 0.00048 0.00050 0.00051 -0.00031 -0.00022 -0.00022 -0.00013 0.00014 0.00010 0.00005 0.00001 0.00048 0.00022 0.00039 0.00013 0.00001 0.00003 0.00005 0.00008 -0.00028 -0.00025 -0.00005 -0.00002 -0.00001 -0.00005 -0.00003 -0.00007 0.00062 0.00099 0.00074 0.00076 0.00113 0.00088 0.00301 0.00331 0.00331 0.00314 0.00344 0.00345 0.00096 0.00078 0.00091 0.00102 0.00084 0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">3.70748 2.81871 2.66717 2.76985 2.68398 2.70479 2.72758 2.63182 2.78652 2.35799 2.35449 2.34332 2.85044 2.67707 2.67003 2.08418 2.68921 2.65752 2.06282 2.68089 2.65096 2.06457 2.85031 2.85124 2.84276 2.08482 2.08516 2.08031 2.07762 2.08219 2.08844 2.07778 2.08261 2.08836 2.08084 2.07928 2.08801 2.04192 2.02552 2.05358 2.11884 2.09204 2.08641 2.10455 1.83689 1.92632 1.89014 1.88029 1.93860 1.98601 2.05436 2.12888 2.09946 2.06733 2.09005 2.12580 2.22016 1.98902 2.07391 2.07902 2.07580 2.12825 2.09204 2.05813 2.13296 2.14922 1.92095 2.21301 2.14091 1.91556 2.22663 2.13145 1.90900 2.24266 1.94725 1.93204 1.82258 1.92310 1.92642 1.91006 1.91530 1.93052 1.90679 1.92829 1.90324 1.87906 1.91597 1.93123 1.91020 1.92849 1.90302 1.87423 1.94520 1.91987 1.87170 1.93506 1.89132 1.89881 2.28431 -1.97477 0.20983 0.14077 -3.00313 -1.31203 2.91567 0.72973 -0.02510 3.10326 -1.80800 1.36686 -0.11207 3.01765 0.44042 -2.71642 0.62721 -1.52117 2.70812 1.92070 -2.36569 -0.20830 -1.20027 0.79652 2.95391 0.02399 3.13289 -3.13844 -0.02953 3.11637 -0.02812 -0.00446 3.13424 -0.00740 -3.13309 -3.11487 0.04262 -3.13303 0.02540 0.01152 -3.11323 3.13325 0.00298 -0.02220 3.13071 -3.13676 -0.00699 -0.01198 3.11779 -2.87340 -0.74147 1.32394 0.26579 2.39772 -1.82005 2.90739 0.77429 -1.28774 -0.24826 -2.38135 1.83981 0.58385 2.73744 -1.48348 -2.57059 -0.41700 1.64526</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">0.000072 0.000013 0.007058 0.001265</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">-1.411285e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 11 12 12 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">14 10 16 10 17 11 18 13 19 16 17 18 10 11 12 23 13 14 24 15 15 25 20 21 22 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.9619 1.4916 1.4114 1.4657 1.4203 1.4315 1.4434 1.3926 1.4745 1.2478 1.2459 1.24 1.5084 1.4166 1.4129 1.1029 1.423 1.4063 1.0916 1.4187 1.4028 1.0925 1.5083 1.5088 1.5043 1.1032 1.1035 1.1009 1.0994 1.1019 1.1051 1.0995 1.102 1.1051 1.1011 1.1003 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 10 11 13 10 10 11 2 2 2 3 3 9 4 4 9 9 9 14 5 5 11 1 1 12 13 13 14 2 2 6 3 3 7 4 4 8 5 5 5 26 26 27 16 16 16 29 29 30 17 17 17 32 32 33 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 4 5 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">16 17 18 19 11 12 12 3 9 23 9 23 23 9 13 13 14 24 24 11 15 15 12 15 15 14 25 25 6 20 20 7 21 21 8 22 22 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">117.0025 116.0529 117.6493 121.4032 119.8643 119.5497 120.5753 105.2462 110.3679 108.2993 107.7322 111.0731 113.7905 117.7108 121.9614 120.3001 118.4506 119.7537 121.7955 127.1956 113.9761 118.8226 119.1151 118.9367 121.9413 119.8628 117.9193 122.2147 123.1435 110.063 126.7933 122.6649 109.7529 127.5771 122.1252 109.3788 128.4919 111.5766 110.696 104.4344 110.1781 110.3736 109.4347 109.7335 110.6066 109.2627 110.4711 109.0499 107.6702 109.7791 110.6579 109.4373 110.5037 109.024 107.3875 111.455 110.0016 107.2378 110.8766 108.3622 108.7878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">16 16 16 10 10 17 17 17 10 10 18 18 11 11 19 19 13 13 13 11 11 11 12 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 24 24 5 5 11 11 1 1 12 12 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 10 10 16 16 10 10 10 17 17 11 11 18 18 13 13 19 19 19 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">3 9 23 6 20 2 9 23 7 21 9 13 8 22 11 15 26 27 28 2 3 23 2 3 23 4 13 4 13 14 24 14 24 5 15 5 15 1 15 1 15 14 25 14 25 13 25 13 25 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">130.8738 -113.1548 12.0144 8.0495 -172.0897 -75.1865 167.0456 41.8001 -1.4534 177.7813 -103.5619 78.3494 -6.3994 172.9172 25.335 -155.5531 35.8155 -87.272 155.0487 110.0153 -135.578 -11.9695 -68.7981 45.6085 169.2171 1.3921 179.5139 -179.8068 -1.685 178.5466 -1.6169 -0.2582 179.5783 -0.4512 -179.525 -178.4913 2.4349 -179.5101 1.4537 0.6569 -178.3794 179.5383 0.1848 -1.2692 179.3773 -179.7224 -0.3976 -0.6845 178.6403 -164.6692 -42.54 75.8141 15.1852 137.3144 -104.3315 166.4088 44.1741 -73.9717 -14.4041 -136.6388 105.2154 33.3966 156.7993 -85.0497 -147.3428 -23.9401</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.851162"
                                 y3="-4.078374"
                                 z3="-2.097113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.905933"
                                 y3="-0.071102"
                                 z3="-0.543534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.572058"
                                 y3="-1.549515"
                                 z3="1.133733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.254433"
                                 y3="1.237063"
                                 z3="0.807307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.891385"
                                 y3="0.307516"
                                 z3="-0.358204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.138158"
                                 y3="2.083935"
                                 z3="0.104384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.795595"
                                 y3="-0.350474"
                                 z3="2.619611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.003494"
                                 y3="2.508477"
                                 z3="-1.065859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.317091"
                                 y3="-0.790854"
                                 z3="-0.046134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.997412"
                                 y3="-0.363814"
                                 z3="0.552563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.435122"
                                 y3="0.060332"
                                 z3="0.078444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.440245"
                                 y3="-2.020964"
                                 z3="-0.692511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.687925"
                                 y3="-0.335168"
                                 z3="-0.432256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.688205"
                                 y3="-2.395584"
                                 z3="-1.20729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.80701"
                                 y3="-1.585326"
                                 z3="-1.087055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.457739"
                                 y3="1.195796"
                                 z3="-0.649447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.495205"
                                 y3="-1.426107"
                                 z3="2.1724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.882239"
                                 y3="2.420883"
                                 z3="0.124355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.933925"
                                 y3="1.663574"
                                 z3="0.154414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.399322"
                                 y3="1.210107"
                                 z3="-1.795941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.941976"
                                 y3="-2.790301"
                                 z3="2.552271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.407207"
                                 y3="3.38136"
                                 z3="1.143536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.961382"
                                 y3="0.47734"
                                 z3="1.282729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.434627"
                                 y3="-2.671369"
                                 z3="-0.781952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.783866"
                                 y3="-1.874739"
                                 z3="-1.483169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.483484"
                                 y3="1.713987"
                                 z3="1.151026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.44266"
                                 y3="2.33532"
                                 z3="-0.558203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.015486"
                                 y3="1.847302"
                                 z3="0.192699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.064497"
                                 y3="1.926627"
                                 z3="-2.565754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.489957"
                                 y3="0.222802"
                                 z3="-2.280832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.405901"
                                 y3="1.523299"
                                 z3="-1.473893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.729532"
                                 y3="-2.74905"
                                 z3="3.321269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.107154"
                                 y3="-3.391502"
                                 z3="2.95065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.335352"
                                 y3="-3.346302"
                                 z3="1.684682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.734507"
                                 y3="3.130991"
                                 z3="2.16486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.717455"
                                 y3="4.410513"
                                 z3="0.911417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.708304"
                                 y3="3.37412"
                                 z3="1.161797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BrO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0495999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.708555 0.000000 5.343400 2.260620 0.000000 6.086511 3.677496 3.982540 0.000000 5.140267 5.812624 5.960172 3.029190 0.000000 7.663897 2.262280 3.818637 3.566646 6.302780 0.000000 7.598492 3.297732 2.267725 4.712478 7.349560 3.561592 0.000000 6.720761 3.923241 5.285733 2.277765 3.699313 3.379302 6.015760 0.000000 4.167454 2.388993 2.352985 2.391531 3.752250 3.783559 4.121765 3.520877 0.000000 5.378951 1.453451 1.440091 2.774618 5.018019 2.737452 2.739768 3.856549 1.506227 0.000000 4.694148 3.400997 3.570486 1.395917 2.506988 4.106577 4.952298 2.736630 1.410684 2.514341 0.000000 2.862958 3.054293 2.758042 3.677920 4.176595 4.912576 4.922535 4.579571 1.395041 2.522541 2.432272 0.000000 4.181329 4.602787 4.698342 2.462382 1.366324 5.425046 6.275597 3.365275 2.444912 3.814761 1.409521 2.821650 0.000000 1.910529 4.331468 4.101894 4.176468 3.589108 6.035531 6.239560 4.953650 2.409024 3.799699 2.783646 1.400979 2.417733 0.000000 2.854672 4.979972 4.910134 3.736975 2.299988 6.271977 6.830331 4.473516 2.813254 4.319035 2.438986 2.438652 1.416276 1.386614 0.000000 6.962703 1.385907 3.391297 3.987989 6.417573 1.207967 3.632057 3.725139 3.465609 2.451482 4.119887 4.329863 5.372977 5.513443 5.970236 0.000000 6.644860 3.091857 1.395084 4.797472 7.085050 4.089568 1.203004 6.181276 3.637918 2.448616 4.694851 4.144688 5.902476 5.464715 6.225984 3.852090 0.000000 6.936431 3.798680 4.775613 1.416468 3.708658 3.039199 5.237670 1.199577 3.265534 3.386885 2.424869 4.537911 3.341577 5.061740 4.606731 3.640750 5.513706 0.000000 6.509781 6.131898 6.449717 2.790673 1.450338 6.086822 7.444463 3.284867 4.375606 5.346673 2.969878 5.147708 2.427276 4.834693 3.656027 6.458977 7.412969 3.144393 0.000000 7.458305 2.332430 4.420113 5.332454 7.485731 2.442406 4.721970 4.647964 4.569179 3.709699 5.311040 5.138059 6.426670 6.263421 6.843648 1.483655 4.849204 4.846161 7.601712 0.000000 6.800741 4.248698 2.329909 6.072430 8.047494 5.513298 2.445142 7.532240 4.622879 3.697026 5.779699 4.749727 6.828680 5.977347 6.909956 5.135606 1.484901 6.904769 8.536084 5.926160 0.000000 8.260414 4.485122 5.313296 2.329990 4.882954 3.040071 5.134523 2.449267 4.339448 4.043332 3.635967 5.705897 4.636526 6.367136 5.950005 4.024847 5.709141 1.478818 4.045601 5.276791 7.161771 0.000000 6.331529 2.127957 2.122090 2.390197 5.125510 2.313968 2.415961 3.674523 2.238009 1.114442 2.714301 3.479605 4.113245 4.634026 4.906246 2.547267 2.601392 2.918583 5.161809 3.994835 4.026409 3.213369 0.000000 2.989004 2.997161 2.494425 4.544723 5.269506 5.128404 4.746720 5.383270 2.154726 2.724421 3.420297 1.093813 3.915412 2.182518 3.432315 4.366406 3.811149 5.337280 6.225171 4.988331 4.173486 6.407161 3.801940 0.000000 2.994709 6.042337 5.969914 4.618184 2.457508 7.298068 7.902246 5.207418 3.906201 5.411813 3.420487 3.438942 2.162356 2.176967 1.093121 7.005777 7.279505 5.427333 3.901776 7.823828 7.896834 6.777019 5.974935 4.349943 0.000000 6.838591 5.924854 6.017412 2.305270 2.102931 5.730199 6.770936 3.419963 4.211112 4.975323 2.842674 5.158468 2.709009 5.066878 4.043772 6.229635 6.829943 2.884481 1.094840 7.504101 7.971112 3.499095 4.615569 6.190262 4.461857 0.000000 6.785026 5.865026 6.565210 2.803413 2.086467 5.625633 7.498521 2.497444 4.450209 5.313508 3.100177 5.292423 2.777948 5.087325 4.006894 6.010121 7.540740 2.651219 1.095631 7.043495 8.758460 3.633743 5.122178 6.336431 4.323954 1.819117 0.000000 7.097170 7.219997 7.471255 3.859489 1.984449 7.158102 8.469540 4.256430 5.393684 6.416656 4.003164 6.056394 3.251351 5.570714 4.277625 7.548693 8.428814 4.173415 1.097723 8.670046 9.507689 4.949107 6.227994 7.146472 4.263685 1.811959 1.809916 0.000000 7.774533 3.069620 5.291233 5.523241 7.475232 2.830634 5.669701 4.374561 5.016804 4.386669 5.542690 5.601404 6.538952 6.566210 6.999640 2.138808 5.832240 4.801843 7.513083 1.103685 6.961221 5.284677 4.618912 5.589252 7.907114 7.532312 6.822051 8.538236 0.000000 6.860133 2.369328 4.298686 5.751049 7.628098 3.313673 4.982482 5.185708 4.529347 3.819035 5.463422 4.796221 6.472618 5.901000 6.659296 2.161853 4.851774 5.452759 7.944827 1.103678 5.721709 6.073769 4.376922 4.467427 7.612125 7.913922 7.449252 9.005549 1.779106 0.000000 8.421281 3.107655 4.926720 6.109434 8.459778 2.819207 4.781306 5.513495 5.449812 4.391528 6.218326 6.054543 7.406840 7.250300 7.863795 2.140632 5.064110 5.596828 8.498456 1.102273 6.079492 5.785269 4.534061 5.817649 8.866737 8.316788 7.943411 9.573142 1.776006 1.783647 0.000000 7.891141 5.043176 3.298317 6.859228 8.997749 6.019848 2.667907 8.324063 5.616858 4.562846 6.714327 5.833316 7.816619 7.069983 7.969564 5.739848 2.143278 7.630000 9.393018 6.478410 1.101501 7.709543 4.714647 5.262970 8.960926 8.755356 9.609446 10.362902 7.547269 6.346088 6.457865 0.000000 6.451354 4.824403 2.642051 6.108830 7.785481 6.171110 3.135505 7.785771 4.649844 4.018612 5.719479 4.651907 6.616496 5.717086 6.611682 5.841824 2.149194 7.120971 8.358670 6.736069 1.103212 7.447102 4.366084 4.153102 7.527512 7.782024 8.712576 9.261931 7.722028 6.507207 7.001149 1.783876 0.000000 6.460482 4.211309 2.577051 6.545468 8.351616 5.780838 3.184402 7.789063 4.781880 3.955110 6.078041 4.654321 7.058911 5.873967 6.965068 5.181604 2.151944 7.313215 8.960076 5.734082 1.102993 7.717579 4.518577 3.867043 7.929946 8.508104 9.124298 9.946659 6.778152 5.337388 5.902176 1.786198 1.764423 0.000000 8.449040 4.955877 5.318891 2.387517 4.929883 3.687017 4.978857 3.301124 4.521460 4.220510 3.777954 5.898627 4.751327 6.544002 6.092115 4.675012 5.585538 2.165580 4.053576 6.038732 6.980567 1.101323 3.270483 6.611956 6.903915 3.254633 3.922022 4.885085 6.185599 6.787329 6.499922 7.472604 7.157892 7.664832 0.000000 9.077320 5.392951 6.388523 3.220244 5.340445 3.770781 6.158445 2.758474 5.303906 5.085641 4.486977 6.634254 5.311280 7.194041 6.656592 4.780435 6.780663 2.145984 4.297023 5.875393 8.242303 1.099677 4.292577 7.372099 7.391976 3.870346 3.727325 5.055658 5.706450 6.740155 6.346218 8.765981 8.544491 8.785861 1.791253 0.000000 8.527076 4.026416 4.998904 2.923185 5.733376 2.197085 4.511608 2.939735 4.456180 3.798276 4.092569 5.819326 5.275812 6.681715 6.481579 3.329598 5.220777 2.124800 5.048869 4.546729 6.702447 1.115684 2.910328 6.356178 7.397699 4.508575 4.611725 6.002674 4.641284 5.433240 4.903532 7.161309 7.136555 7.234560 1.773965 1.780334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2514185 0.1682281 0.1230387</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="251">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="251">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2872 0.4915 1.2881</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8862</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.9597 -131.4128 -138.8542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.0190 9.9026 -4.4282</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1159 0.6627 -6.7786 14.0190 9.9026 -4.4282</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.0039 147.0860 29.5048 -37.9491 51.8187 -9.1764 -36.0970 31.8423 47.3464 35.4076</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4098.2866 -3853.9152 -1705.6021 273.9887 606.7947 280.8429 -243.3235 572.1454 -325.6601 -1280.9063 -996.2252 -883.7861 -159.0457 151.3015 83.0233</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="1.979929"
                                 y3="-4.041567"
                                 z3="-2.308767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.013151"
                                 y3="-0.235154"
                                 z3="-0.561313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.505993"
                                 y3="-1.676599"
                                 z3="1.224224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.173481"
                                 y3="1.297536"
                                 z3="0.729836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.832358"
                                 y3="0.52625"
                                 z3="-0.487949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.029052"
                                 y3="2.046476"
                                 z3="-0.043003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.126128"
                                 y3="-0.349648"
                                 z3="2.270273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.137284"
                                 y3="2.517003"
                                 z3="-1.27917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.326491"
                                 y3="-0.838573"
                                 z3="-0.08349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.013621"
                                 y3="-0.491704"
                                 z3="0.515728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.403636"
                                 y3="0.075615"
                                 z3="0.020579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.487957"
                                 y3="-2.064741"
                                 z3="-0.766664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.674662"
                                 y3="-0.24651"
                                 z3="-0.532299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.738403"
                                 y3="-2.350925"
                                 z3="-1.343091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.825781"
                                 y3="-1.471715"
                                 z3="-1.231424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.49909"
                                 y3="1.084283"
                                 z3="-0.683518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.612046"
                                 y3="-1.470324"
                                 z3="2.09108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.987753"
                                 y3="2.498898"
                                 z3="-0.048318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.054113"
                                 y3="1.517236"
                                 z3="0.581095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.630918"
                                 y3="1.128683"
                                 z3="-1.679536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.0340"
                                 y3="-2.78434"
                                 z3="2.700882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.590466"
                                 y3="3.627673"
                                 z3="0.863312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.98911"
                                 y3="0.386967"
                                 z3="1.181861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.34904"
                                 y3="-2.762341"
                                 z3="-0.832799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.805134"
                                 y3="-1.699403"
                                 z3="-1.658781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.649161"
                                 y3="1.169816"
                                 z3="1.54672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.609269"
                                 y3="2.489873"
                                 z3="0.309619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.148798"
                                 y3="1.618423"
                                 z3="0.638707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.822712"
                                 y3="2.169501"
                                 z3="-1.977361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.395242"
                                 y3="0.512508"
                                 z3="-2.562081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.54283"
                                 y3="0.712854"
                                 z3="-1.213925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.716695"
                                 y3="-2.601468"
                                 z3="3.543152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.15442"
                                 y3="-3.358372"
                                 z3="3.034546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.555799"
                                 y3="-3.392314"
                                 z3="1.93969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.064841"
                                 y3="3.532547"
                                 z3="1.852445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.842184"
                                 y3="4.5929"
                                 z3="0.398925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.505058"
                                 y3="3.571457"
                                 z3="0.995815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BrO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0495999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.786800 0.000000 5.497886 2.350131 0.000000 6.195925 3.764416 4.033544 0.000000 5.254695 5.895345 6.023460 3.024485 0.000000 7.633471 2.339815 3.967460 3.378522 6.071671 0.000000 7.789075 3.044620 2.340909 4.855183 7.536280 3.506598 0.000000 6.692156 4.244399 5.553395 2.350429 3.442753 3.431500 6.244432 0.000000 4.236140 2.462996 2.402166 2.437592 3.783838 3.724745 4.207117 3.653344 0.000000 5.435130 1.491608 1.465733 2.833838 5.052436 2.790276 2.749781 4.111006 1.508403 0.000000 4.765412 3.479886 3.603465 1.431471 2.521976 3.958748 5.075504 2.778608 1.416620 2.531829 0.000000 2.917517 3.105655 2.844314 3.743576 4.239803 4.874538 5.022563 4.655821 1.412900 2.524621 2.457508 0.000000 4.247464 4.687916 4.754830 2.496118 1.392618 5.255675 6.443153 3.249361 2.462899 3.842123 1.423005 2.853519 0.000000 1.961921 4.377421 4.191888 4.234080 3.659789 5.934735 6.381628 4.905319 2.422251 3.805988 2.803527 1.406337 2.441829 0.000000 2.912091 5.039185 4.983618 3.774306 2.357502 6.112235 6.996152 4.331647 2.822246 4.330585 2.446270 2.456238 1.418711 1.402809 0.000000 6.998384 1.411377 3.499741 3.940917 6.359000 1.247802 3.342785 3.953569 3.470060 2.475590 4.091996 4.341165 5.344304 5.494728 5.931912 0.000000 6.859750 2.986555 1.420332 4.883058 7.222745 4.154765 1.245916 6.427662 3.709834 2.448345 4.775208 4.257940 6.027364 5.612076 6.372519 3.773218 0.000000 6.990831 4.091898 5.027216 1.443360 3.489469 3.050546 5.514898 1.240034 3.402530 3.642437 2.459675 4.646785 3.258398 5.075500 4.532532 3.816109 5.769775 0.000000 6.599532 6.417761 6.444298 2.892824 1.474477 6.137955 7.608840 3.601112 4.459447 5.451792 3.068790 5.231107 2.500666 4.901803 3.705111 6.688136 7.459440 3.280607 0.000000 7.655653 2.393250 4.562536 5.377345 7.581774 2.467095 4.247502 4.982316 4.698781 3.780884 5.417202 5.291164 6.554971 6.407064 6.975086 1.508330 4.691534 5.086304 8.020045 0.000000 7.198381 4.264083 2.396334 6.184629 8.262900 5.645849 2.474194 7.832284 4.778247 3.756729 5.920810 4.994585 7.034406 6.270359 7.177956 5.167837 1.508821 7.186460 8.557944 5.903908 0.000000 8.414864 4.871326 5.714954 2.405673 4.685573 3.191155 5.622428 2.474436 4.573125 4.434319 3.740128 5.922070 4.615289 6.475308 5.948807 4.290324 6.144353 1.504341 4.065765 5.525497 7.591267 0.000000 6.372723 2.115266 2.127737 2.389616 5.104334 2.309922 2.508802 3.887838 2.198606 1.102904 2.677826 3.462564 4.094248 4.616359 4.881807 2.499185 2.628713 3.143498 5.203127 3.964453 4.067700 3.619214 0.000000 3.039572 3.038033 2.597830 4.608959 5.330839 5.154701 4.812729 5.502716 2.172255 2.723231 3.442982 1.091597 3.944931 2.187940 3.450233 4.409254 3.916576 5.484803 6.300923 5.160209 4.438062 6.677706 3.792979 0.000000 3.039669 6.099254 6.043203 4.648950 2.514979 7.118994 8.080947 5.003959 3.914527 5.422861 3.426096 3.454419 2.158200 2.189868 1.092524 6.960121 7.436002 5.306313 3.927569 7.955713 8.182757 6.713627 5.950375 4.366835 0.000000 6.693999 6.203186 5.897601 2.610097 2.141872 5.961364 6.981178 4.013738 4.210861 5.056197 2.927245 5.080090 2.697767 4.939395 3.920934 6.540816 6.816846 3.375455 1.103231 7.963038 7.850611 3.982929 4.718002 6.091764 4.304878 0.000000 7.222908 6.308399 6.660473 2.744324 2.131127 5.666711 7.567868 2.938656 4.691452 5.504852 3.282834 5.625432 3.011662 5.446552 4.322366 6.346184 7.586931 2.645854 1.103453 7.630851 8.812973 3.273276 5.131093 6.675260 4.632817 1.809575 0.000000 7.124943 7.494619 7.448909 3.989288 2.048221 7.222845 8.660816 4.536292 5.460132 6.514842 4.097387 6.104441 3.312187 5.595896 4.294502 7.779703 8.478234 4.308310 1.100861 9.093817 9.518145 4.986575 6.283743 7.182107 4.253452 1.809598 1.799410 0.000000 8.506341 3.325969 5.514510 5.749016 7.969863 2.640851 4.987358 5.020935 5.463620 4.603097 5.974181 6.162505 7.081043 7.194619 7.616911 2.145625 5.591624 5.193292 8.307558 1.099449 6.859196 5.447186 4.602979 6.139991 8.558852 8.321503 7.782497 9.361383 0.000000 7.049556 2.544061 4.764195 5.685615 7.519336 3.250429 4.916033 5.119341 4.671202 4.019138 5.467197 4.994494 6.445142 6.003291 6.664002 2.158475 5.118294 5.429125 8.147510 1.101862 6.220811 6.109292 4.452228 4.795248 7.586430 8.181560 7.824309 9.190687 1.808384 0.000000 8.145525 2.779190 4.569073 6.065993 8.408664 3.077123 3.908400 5.960109 5.234032 4.110715 6.106597 5.764017 7.312809 6.989800 7.685641 2.143866 4.406502 5.927558 8.819101 1.105120 5.461927 6.257940 4.298246 5.459864 8.700884 8.656714 8.481492 9.908580 1.795335 1.781746 0.000000 8.292790 5.034694 3.334668 6.857900 9.111564 6.108357 2.653239 8.544861 5.710314 4.574167 6.767059 6.044972 7.937542 7.327771 8.177830 5.738646 2.146683 7.813080 9.280245 6.418555 1.099515 8.033391 4.684672 5.524122 9.189763 8.512588 9.489322 10.239153 7.297222 6.861053 5.856365 0.000000 6.790478 4.764940 2.554620 6.169610 7.958628 6.220884 3.252806 7.997718 4.714495 3.982920 5.791030 4.806749 6.762108 5.944134 6.823517 5.803445 2.159692 7.326998 8.266611 6.673551 1.102046 7.813673 4.337966 4.309409 7.765036 7.509971 8.651434 9.156720 7.645901 6.917051 6.350503 1.808946 0.000000 7.008224 4.313055 2.767178 6.769382 8.708240 5.986858 3.090585 8.204031 5.068237 4.111432 6.348663 5.043686 7.404421 6.315830 7.380327 5.295071 2.146540 7.700807 9.157523 5.791706 1.105134 8.223766 4.630892 4.285657 8.366497 8.536914 9.412516 10.127688 6.807961 5.961490 5.269908 1.795109 1.778686 0.000000 8.690240 5.431007 5.842863 2.503463 4.708972 3.920881 5.728023 3.292961 4.837323 4.722437 3.926944 6.206622 4.749715 6.729070 6.136268 5.012655 6.213306 2.165011 3.822768 6.348512 7.577824 1.101119 3.816160 6.988220 6.871042 3.514922 3.153029 4.670732 6.357160 6.964267 6.985647 7.959128 7.697127 8.325361 0.000000 9.120311 5.690791 6.745492 3.328465 5.124970 3.863104 6.608951 2.685598 5.477185 5.413950 4.567738 6.768179 5.257854 7.214883 6.585760 4.964493 7.180375 2.146173 4.450773 6.027391 8.645662 1.100309 4.653654 7.552200 7.253020 4.573189 3.476701 5.239459 5.768956 6.585813 6.830404 9.079012 8.896564 9.245532 1.812910 0.000000 8.663345 4.380557 5.347535 2.838829 5.503455 2.393171 4.885623 2.997453 4.615705 4.122911 4.100623 5.988250 5.198328 6.751163 6.441169 3.603104 5.573021 2.114020 5.017754 4.784940 7.049748 1.104939 3.226437 6.594329 7.307982 4.830001 4.309104 5.992325 4.670341 5.510804 5.418317 7.410029 7.409409 7.661072 1.788829 1.792955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2387987 0.1640339 0.1184336</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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13041 NPrTT= 66558 LenC2= 11627 LenP2D= 36602.</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= 251 RedAO= T EigKep= 4.24D-04 NBF= 251</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251</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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37.</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">-1080.63478527562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.51547093476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119314340870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.91952627693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404055342179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.93327141070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013745133769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.10272643937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169455028672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11109450348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008368064109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11241767035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001323166864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11264888424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231213889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268537102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036486784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268743200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002060981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268764073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268765844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268766062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268766079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268766081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.11268766085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1081.11268766</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.068774729579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.311266598196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.268840576401e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      210639 IEndB=      210639 NGot=   402653184 MDV=   402522438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402522438 LenY=   402458996</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.06441122e-01 1.93353735e-01 5.06796904e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">35 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001558530 -0.016983412 -0.008944350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004699080 -0.010500316 -0.013327312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010776579 -0.019015899 -0.003022816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001414236 -0.000156994 0.020968043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006733256 0.000941248 0.000289859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008805318 0.053173937 0.034342957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023329864 0.058094679 0.031098731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001047692 0.012466571 -0.067768005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006057639 0.009107438 0.006491239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005807378 -0.004237757 0.003103242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001680402 -0.011848643 -0.005393268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010446777 -0.008594708 -0.003086312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126408 -0.016544981 -0.007767998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004954420 0.002474508 0.002136883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002125251 0.002062632 -0.000323321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008297890 -0.037069176 -0.026432181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016445849 -0.041343701 -0.021915697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002106313 -0.004715337 0.055875691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014919570 0.003186010 0.001008911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014552665 0.001664298 -0.017271665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012263289 -0.016169369 0.010629935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013573584 0.020506857 0.012306467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000641446 -0.004945371 -0.005882678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001785769 0.000243423 0.000580387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279549 0.001075113 0.000855645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911719 0.003919063 0.003737421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696192 0.006145244 -0.000587781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443729 0.008056848 0.002339430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000612079 0.002327083 0.001454933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002479710 0.001314154 0.003780400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000196245 0.002447887 0.001659371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549435 0.001892550 -0.000030083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270249 0.001672286 -0.000606102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001244 0.001978230 -0.001856249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002661076 -0.002879170 -0.002529658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000815926 0.001597178 -0.002728927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006806666 -0.001342401 -0.003185144</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067768005</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015443684</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">-1081.13646667199</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651630338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049631388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651580040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000502982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651665916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000858758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651680167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651683129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651683164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651683180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651683180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1081.13651683</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">1.067474715672e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.248894782721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.238608923606e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      210639 IEndB=      210639 NGot=   402653184 MDV=   402522438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402522438 LenY=   402458996</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="251">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                     <array dataType="xsd:string" dictRef="x:label" size="251">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="251">-18.823770 -18.822466 -18.818452 -18.805233 -18.780468 -18.776973 -18.775145 -10.049031 -10.045591 -10.045214 -10.031608 -9.991240 -9.986625 -9.972459 -9.957618 -9.944923 -9.927839 -9.926748 -9.920978 -9.914808 -9.910219 -1.039364 -1.023689 -1.011898 -0.981027 -0.960811 -0.952713 -0.935503 -0.813731 -0.762750 -0.737491 -0.708337 -0.704758 -0.697202 -0.675464 -0.652228 -0.638878 -0.577967 -0.574771 -0.553409 -0.532156 -0.517314 -0.478959 -0.466218 -0.452679 -0.451654 -0.448432 -0.442972 -0.435675 -0.427010 -0.424523 -0.421198 -0.417098 -0.414903 -0.406641 -0.397407 -0.390341 -0.376376 -0.374477 -0.368918 -0.367192 -0.365042 -0.354271 -0.350801 -0.344222 -0.339954 -0.335702 -0.334603 -0.315703 -0.311254 -0.297107 -0.288082 -0.283200 -0.271175 -0.264893 -0.257951 -0.246871 -0.244940 -0.241173 -0.227570 -0.209005 -0.075115 -0.064353 -0.057957 -0.054689 -0.052271 -0.048728 0.017930 0.042823 0.045151 0.049929 0.052738 0.057765 0.064595 0.087649 0.091261 0.095870 0.098351 0.113879 0.120113 0.122895 0.128975 0.133188 0.142110 0.142433 0.146390 0.150629 0.156877 0.159253 0.160778 0.167015 0.169126 0.173163 0.175682 0.179290 0.183878 0.189820 0.201144 0.204124 0.214579 0.223404 0.226207 0.233250 0.244459 0.245684 0.254795 0.257103 0.263190 0.264402 0.273176 0.279761 0.283107 0.291332 0.302690 0.305593 0.314452 0.321474 0.330539 0.341647 0.345899 0.350659 0.359671 0.369550 0.373195 0.379106 0.381442 0.396001 0.402058 0.405937 0.410794 0.414678 0.420404 0.423056 0.443669 0.455564 0.459561 0.479006 0.483637 0.488388 0.499669 0.505605 0.520093 0.527628 0.541682 0.550361 0.556753 0.587391 0.593207 0.610642 0.615255 0.628288 0.639699 0.658388 0.675519 0.682996 0.692179 0.711463 0.723307 0.759373 0.761379 0.784268 0.796993 0.804844 0.812224 0.827619 0.838171 0.842225 0.846815 0.874678 0.879588 0.890471 0.905878 0.918897 0.926789 0.939389 0.960211 0.972001 0.982978 0.985523 1.024638 1.034166 1.050485 1.052956 1.058087 1.064944 1.076625 1.081496 1.086647 1.094275 1.111750 1.123097 1.152018 1.175705 1.191554 1.207899 1.218162 1.255314 1.265189 1.293056 1.303540 1.365121 1.425721 1.602851 1.648682 1.669288 1.707060 1.753224 1.780196 1.830158 7.665752 22.284557 22.348822 22.371390 22.378653 22.507224 22.512767 22.538026 22.590380 22.601035 22.605949 22.614349 22.668844 22.683975 22.771984 41.477648 41.503246 41.510756 41.532271 41.533445 41.550651 41.554786</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="251">29.114855 29.115261 29.115061 29.116493 29.116870 29.116341 29.116457 15.958026 15.958057 15.957751 15.959549 15.955848 15.954956 15.956820 15.958342 15.952805 15.953225 15.953108 15.954710 15.954692 15.954427 2.404065 2.482341 2.559915 2.560106 2.761276 2.820932 2.895742 1.487038 1.104950 1.586163 1.540275 1.572451 1.541076 1.546730 1.680656 1.699741 1.682597 1.735158 1.943742 1.596850 1.648025 1.468519 1.809459 1.715381 1.559180 1.698585 1.549308 1.558490 1.342464 1.468360 1.421039 1.482661 1.773879 1.713430 1.534551 1.469557 1.277274 1.243655 1.286389 1.388848 1.353262 1.594693 1.416136 1.813340 1.749469 1.892389 1.865228 1.998709 1.773607 1.943451 2.232349 2.145565 2.004574 2.038093 0.782688 2.428500 2.340506 2.387884 1.372267 1.800140 1.829721 2.225291 2.068315 2.178425 1.654769 1.655926 2.121556 0.817311 1.342808 1.740559 1.239047 1.201528 1.405969 1.464063 1.505228 1.958206 1.501670 1.377280 1.700312 1.320187 1.299153 1.995622 1.564318 1.444823 1.372266 1.587755 1.414501 1.519392 1.433700 1.399567 1.401519 1.399440 1.579839 1.236465 1.832466 1.809950 1.529224 1.832994 1.390868 1.657341 1.477368 1.370315 1.347736 1.378852 1.400035 1.349092 1.597032 1.387344 1.617121 1.570827 1.679893 1.539187 1.504529 1.806468 1.591209 1.514041 1.438408 1.873272 1.626478 1.795910 2.481957 2.192545 1.698833 2.615916 2.291107 2.572621 2.103262 1.894988 1.818391 1.720301 2.006590 1.696385 1.722680 1.852870 2.142744 2.243002 2.320725 2.234975 2.809139 2.676208 1.922497 1.972526 2.196927 2.406720 2.349855 3.126369 2.170313 2.399064 2.645022 2.328044 2.503608 2.239228 2.456361 2.454329 2.437261 2.434980 2.331356 2.653226 2.407204 2.599880 2.638973 2.646560 2.676234 2.806963 2.764980 2.654178 2.768937 2.913064 2.858501 2.690094 2.881906 2.795126 2.898252 2.881916 2.835554 2.938556 2.796223 2.839524 2.861411 2.870024 2.816039 2.693981 2.693612 2.694996 2.687402 2.731155 2.665752 2.786154 2.741649 2.852315 2.774030 2.892069 2.771166 2.893288 2.792887 2.832177 2.776564 2.896801 3.208100 3.105222 3.091553 5.088944 5.206377 5.324621 5.231027 5.362449 5.445321 5.205962 3.420269 57.403466 57.404617 57.407020 57.404474 57.393369 57.393986 57.402700 57.392615 57.390531 57.394337 57.386948 57.396222 57.400456 57.385053 105.849701 105.843345 105.844044 105.846112 105.843163 105.839917 105.845585</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.067474715672D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21309.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 19:38:29 2018</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.016911 -0.230955 -0.258331 -0.306555 -0.245706 -0.224277 -0.195435 -0.172842 0.430595 -0.210502 0.006495 -0.276838 0.252178 -0.223415 -0.307204 0.344827 0.293203 0.264646 -0.542797 -0.783121 -0.772300 -0.803785 0.304490 0.282198 0.279448 0.244651 0.251752 0.235459 0.256915 0.264871 0.250078 0.244779 0.260233 0.257484 0.258348 0.239155 0.315349</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="76">-18.77697 -18.77514 -10.04903 -10.04559 -10.04521 -10.03161 -9.99124 -9.98662 -9.97246 -9.95762 -9.94492 -9.92784 -9.92675 -9.92098 -9.91481 -9.91022 -1.03936 -1.02369 -1.01190 -0.98103 -0.96081 -0.95271 -0.93550 -0.81373 -0.76275 -0.73749 -0.70834 -0.70476 -0.69720 -0.67546 -0.65223 -0.63888 -0.57797 -0.57477 -0.55341 -0.53216 -0.51731 -0.47896 -0.46622 -0.45268 -0.45165 -0.44843 -0.44297 -0.43568 -0.42701 -0.42452 -0.42120 -0.41710 -0.41490 -0.40664 -0.39741 -0.39034 -0.37638 -0.37448 -0.36892 -0.36719 -0.36504 -0.35427 -0.35080 -0.34422 -0.33995 -0.33570 -0.33460 -0.31570 -0.31125 -0.29711 -0.28808 -0.28320 -0.27118 -0.26489 -0.25795 -0.24687 -0.24494 -0.24117 -0.22757 -0.20901</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.07511 -0.06435 -0.05796 -0.05469 -0.05227 -0.04873 0.01793 0.04282 0.04515 0.04993 0.05274 0.05776 0.06459 0.08765 0.09126 0.09587 0.09835 0.11388 0.12011 0.12290 0.12898 0.13319 0.14211 0.14243 0.14639 0.15063 0.15688 0.15925 0.16078 0.16701 0.16913 0.17316 0.17568 0.17929 0.18388 0.18982 0.20114 0.20412 0.21458 0.22340 0.22621 0.23325 0.24446 0.24568 0.25480 0.25710 0.26319 0.26440 0.27318 0.27976 0.28311 0.29133 0.30269 0.30559 0.31445 0.32147 0.33054 0.34165 0.34590 0.35066 0.35967 0.36955 0.37320 0.37911 0.38144 0.39600 0.40206 0.40594 0.41079 0.41468 0.42040 0.42306 0.44367 0.45556 0.45956 0.47901 0.48364 0.48839 0.49967 0.50561 0.52009 0.52763 0.54168 0.55036 0.55675 0.58739 0.59321 0.61064 0.61525 0.62829 0.63970 0.65839 0.67552 0.68300 0.69218 0.71146 0.72331 0.75937 0.76138 0.78427 0.79699 0.80484 0.81222 0.82762 0.83817 0.84222 0.84681 0.87468 0.87959 0.89047 0.90588 0.91890 0.92679 0.93939 0.96021 0.97200 0.98298 0.98552 1.02464 1.03417 1.05048 1.05296 1.05809 1.06494 1.07662 1.08150 1.08665 1.09427 1.11175 1.12310 1.15202 1.17571 1.19155 1.20790 1.21816 1.25531 1.26519 1.29306 1.30354 1.36512 1.42572 1.60285 1.64868 1.66929 1.70706 1.75322 1.78020 1.83016 7.66575 22.28456 22.34882 22.37139 22.37865 22.50722 22.51277 22.53803 22.59038 22.60103 22.60595 22.61435 22.66884 22.68397 22.77198 41.47765 41.50325 41.51076 41.53227 41.53344 41.55065 41.55479</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="251">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="251">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="251">-18.82377 -18.82247 -18.81845 -18.80523 -18.78047 -18.77697 -18.77514 -10.04903 -10.04559 -10.04521 -10.03161 -9.99124 -9.98662 -9.97246 -9.95762 -9.94492 -9.92784 -9.92675 -9.92098 -9.91481 -9.91022 -1.03936 -1.02369 -1.01190 -0.98103 -0.96081 -0.95271 -0.93550 -0.81373 -0.76275 -0.73749 -0.70834 -0.70476 -0.69720 -0.67546 -0.65223 -0.63888 -0.57797 -0.57477 -0.55341 -0.53216 -0.51731 -0.47896 -0.46622 -0.45268 -0.45165 -0.44843 -0.44297 -0.43568 -0.42701 -0.42452 -0.42120 -0.41710 -0.41490 -0.40664 -0.39741 -0.39034 -0.37638 -0.37448 -0.36892 -0.36719 -0.36504 -0.35427 -0.35080 -0.34422 -0.33995 -0.33570 -0.33460 -0.31570 -0.31125 -0.29711 -0.28808 -0.28320 -0.27118 -0.26489 -0.25795 -0.24687 -0.24494 -0.24117 -0.22757 -0.20901 -0.07511 -0.06435 -0.05796 -0.05469 -0.05227 -0.04873 0.01793 0.04282 0.04515 0.04993 0.05274 0.05776 0.06459 0.08765 0.09126 0.09587 0.09835 0.11388 0.12011 0.12290 0.12898 0.13319 0.14211 0.14243 0.14639 0.15063 0.15688 0.15925 0.16078 0.16701 0.16913 0.17316 0.17568 0.17929 0.18388 0.18982 0.20114 0.20412 0.21458 0.22340 0.22621 0.23325 0.24446 0.24568 0.25480 0.25710 0.26319 0.26440 0.27318 0.27976 0.28311 0.29133 0.30269 0.30559 0.31445 0.32147 0.33054 0.34165 0.34590 0.35066 0.35967 0.36955 0.37320 0.37911 0.38144 0.39600 0.40206 0.40594 0.41079 0.41468 0.42040 0.42306 0.44367 0.45556 0.45956 0.47901 0.48364 0.48839 0.49967 0.50561 0.52009 0.52763 0.54168 0.55036 0.55675 0.58739 0.59321 0.61064 0.61525 0.62829 0.63970 0.65839 0.67552 0.68300 0.69218 0.71146 0.72331 0.75937 0.76138 0.78427 0.79699 0.80484 0.81222 0.82762 0.83817 0.84222 0.84681 0.87468 0.87959 0.89047 0.90588 0.91890 0.92679 0.93939 0.96021 0.97200 0.98298 0.98552 1.02464 1.03417 1.05048 1.05296 1.05809 1.06494 1.07662 1.08150 1.08665 1.09427 1.11175 1.12310 1.15202 1.17571 1.19155 1.20790 1.21816 1.25531 1.26519 1.29306 1.30354 1.36512 1.42572 1.60285 1.64868 1.66929 1.70706 1.75322 1.78020 1.83016 7.66575 22.28456 22.34882 22.37139 22.37865 22.50722 22.51277 22.53803 22.59038 22.60103 22.60595 22.61435 22.66884 22.68397 22.77198 41.47765 41.50325 41.51076 41.53227 41.53344 41.55065 41.55479</array>
                        <matrix cols="251"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="251">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="251">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="251">1.21431 0.78689 1.36769 1.03690 1.25406 0.53581 0.27113 0.46268 0.02800 0.01279 0.01865 1.13245 0.85921 0.95455 0.89972 1.14177 1.10871 1.15641 0.35037 0.27269 0.36821 1.13243 0.85921 0.95304 0.90684 1.12700 1.14509 1.14014 0.31609 0.34748 0.33558 1.13238 0.85929 0.94473 0.91933 1.27384 0.97390 1.17733 0.46630 0.16967 0.39400 1.13230 0.85941 0.94287 0.89923 1.12612 1.14334 1.16589 0.33376 0.30272 0.36122 1.13250 0.85917 0.97252 0.86568 1.15383 1.14143 1.09046 0.38142 0.31076 0.34490 1.13255 0.85914 0.97850 0.85861 1.13829 1.10282 1.13327 0.38058 0.24203 0.39769 1.13255 0.85910 0.97989 0.85753 1.02073 1.29280 1.06015 0.36410 0.41859 0.20424 1.17431 0.81386 0.75373 0.40817 0.87845 0.90212 0.83598 -0.19089 -0.12165 0.12898 1.17450 0.81390 0.75159 0.67951 0.81788 0.86437 0.81121 0.04871 0.10407 0.11851 1.17434 0.81384 0.75584 0.38359 0.92791 0.78332 0.84448 0.09568 0.04607 0.16749 1.17432 0.81394 0.75025 0.56273 0.92127 0.90107 0.81048 0.11335 0.11104 0.13036 1.17442 0.81390 0.77213 0.30783 0.82283 0.85904 0.85789 0.03545 -0.05037 0.13379 1.17451 0.81397 0.74466 0.68768 0.93716 0.78373 0.81027 0.04211 0.02838 0.18781 1.17433 0.81401 0.75133 0.56288 0.93776 0.86522 0.83016 0.13895 0.03848 0.18872 1.17471 0.81398 0.81792 0.21493 0.81897 0.78756 0.80885 0.08021 0.06147 0.07618 1.17472 0.81399 0.81647 0.22775 0.75432 0.91111 0.74912 0.10559 0.02523 0.10667 1.17476 0.81388 0.81711 0.24562 0.71346 0.82180 0.86410 0.14661 0.08907 0.04983 1.17436 0.81430 0.74972 0.69370 0.97066 0.84104 0.81764 0.19813 0.12928 0.12204 1.17416 0.81433 0.72746 0.71993 0.88868 0.95968 0.90182 0.17223 0.22191 0.17675 1.17416 0.81433 0.72711 0.71904 0.94413 0.87672 0.92929 0.21014 0.15761 0.20232 1.17415 0.81433 0.72627 0.72591 0.95265 0.88868 0.91334 0.23207 0.15998 0.17945 0.50131 0.19128 0.50929 0.20799 0.50672 0.21396 0.51127 0.25376 0.51495 0.24672 0.51301 0.24625 0.50468 0.24745 0.50304 0.24115 0.50094 0.24311 0.50464 0.24617 0.50302 0.24124 0.50104 0.24396 0.50498 0.25280 0.50470 0.25279 0.49526 0.19992</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.011095 -0.244091 -0.262891 -0.310764 -0.266860 -0.252691 -0.223476 -0.189687 0.416929 -0.184251 0.007439 -0.288820 0.273088 -0.210275 -0.301828 0.345227 0.315021 0.263749 -0.510878 -0.756946 -0.754840 -0.766833 0.307406 0.282713 0.279321 0.234974 0.238328 0.240742 0.247864 0.255807 0.255945 0.249192 0.255743 0.254996 0.242219 0.242514 0.304821</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">-3.27568680e-01 -4.00285166e-02 1.08229314e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8326 -0.1017 2.7509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8760</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.1006 -131.4299 -138.1020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4656 12.4638 -2.3320</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1102 -0.2190 -6.8912 13.4656 12.4638 -2.3320</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.3515 155.1859 73.8845 -41.7483 45.1716 17.5437 -43.9006 25.7961 58.4420 42.2965</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4311.1837 -3847.7387 -1742.4943 229.0049 713.3410 238.3501 -255.7388 569.4687 -332.8720 -1335.7198 -1035.0214 -922.7866 -144.4338 169.2027 69.4434</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">-1081.1365168</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.63E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.465E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.2862774,-0.1628367,-5.1234406,10.0113195,9.2665541,-1.7337653</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15Br1O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3275687 -0.0400285 1.0822931</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="1.97992914"
                        y3="-4.04156706"
                        z3="-2.30876653">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004139 0.000001276 0.000005202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014718 -0.000050533 0.000007603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000042946 -0.000006822 0.000017238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006852 -0.000068795 -0.000046503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000055291 0.000000890 -0.000052587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005490 -0.000027944 -0.000014320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006972 0.000039935 0.000020690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003708 -0.000005540 0.000011862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003774 0.000010268 0.000007396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017858 0.000017285 -0.000015822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026808 0.000083236 0.000066564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021371 -0.000019813 -0.000018418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000041764 -0.000081024 -0.000003871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039408 -0.000009467 0.000011080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026783 0.000049078 0.000019082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019618 0.000062133 0.000018055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000037320 -0.000042178 -0.000038545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000015903 0.000026107 -0.000012431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003466 0.000039605 0.000038160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000026101 0.000020053 -0.000027323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017155 0.000005613 -0.000008912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000028035 -0.000007404 -0.000009370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007058 0.000002539 -0.000002454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005024 0.000002852 0.000004643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002632 -0.000012793 0.000001569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006138 -0.000004762 -0.000000572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000655 -0.000013998 0.000004909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000053 -0.000003972 -0.000004854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000950 -0.000006819 -0.000001170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003603 -0.000005888 0.000006378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004912 -0.000005463 0.000005842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002788 0.000007556 -0.000003935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000227 0.000008328 0.000018724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000010673 -0.000003416 0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000015019 0.000006153 -0.000001608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010379 -0.000002672 -0.000002614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006815 -0.000003606 -0.000001210</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.01315054"
                        y3="-0.23515425"
                        z3="-0.56131335"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.50599313"
                        y3="-1.67659892"
                        z3="1.22422384"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.17348109"
                        y3="1.29753619"
                        z3="0.72983604"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.83235786"
                        y3="0.52624991"
                        z3="-0.48794916"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.02905226"
                        y3="2.0464757"
                        z3="-0.04300267"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.12612848"
                        y3="-0.34964836"
                        z3="2.27027304"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.13728426"
                        y3="2.51700282"
                        z3="-1.27917047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32649113"
                        y3="-0.83857272"
                        z3="-0.0834904"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.01362088"
                        y3="-0.49170428"
                        z3="0.51572803"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40363617"
                        y3="0.07561545"
                        z3="0.02057856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.48795705"
                        y3="-2.06474099"
                        z3="-0.7666637"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.67466168"
                        y3="-0.24650965"
                        z3="-0.53229932"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.73840261"
                        y3="-2.35092539"
                        z3="-1.34309107"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.82578096"
                        y3="-1.47171453"
                        z3="-1.23142421"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.49909013"
                        y3="1.08428273"
                        z3="-0.68351762"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.61204577"
                        y3="-1.47032449"
                        z3="2.09108031"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.98775321"
                        y3="2.49889769"
                        z3="-0.04831791"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.05411289"
                        y3="1.51723596"
                        z3="0.58109466"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.63091784"
                        y3="1.12868261"
                        z3="-1.6795364"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.03400009"
                        y3="-2.78434012"
                        z3="2.70088233"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.59046608"
                        y3="3.62767325"
                        z3="0.86331245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.98911038"
                        y3="0.38696692"
                        z3="1.18186139"/>
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                        id="a24"
                        x3="-0.34904038"
                        y3="-2.76234149"
                        z3="-0.83279867"/>
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                        id="a25"
                        x3="3.80513406"
                        y3="-1.69940307"
                        z3="-1.65878074"/>
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                        id="a26"
                        x3="3.64916133"
                        y3="1.16981581"
                        z3="1.54671969"/>
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                        id="a27"
                        x3="3.60926902"
                        y3="2.48987329"
                        z3="0.30961903"/>
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                        id="a28"
                        x3="5.14879835"
                        y3="1.61842271"
                        z3="0.63870697"/>
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                        id="a29"
                        x3="-3.82271175"
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                        z3="-1.97736126"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.39524243"
                        y3="0.51250813"
                        z3="-2.56208109"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.54282977"
                        y3="0.71285412"
                        z3="-1.21392504"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.71669484"
                        y3="-2.60146752"
                        z3="3.54315216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.15441978"
                        y3="-3.35837165"
                        z3="3.0345463"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.55579875"
                        y3="-3.39231446"
                        z3="1.93969018"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.06484106"
                        y3="3.5325472"
                        z3="1.8524445"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84218429"
                        y3="4.59289955"
                        z3="0.39892465"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.50505802"
                        y3="3.57145656"
                        z3="0.99581549"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.0495999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15BrO7)]</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="1.97993"
                        y3="-4.04157"
                        z3="-2.30877"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.01315"
                        y3="-0.23515"
                        z3="-0.56131"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.50599"
                        y3="-1.6766"
                        z3="1.22422"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.17348"
                        y3="1.29754"
                        z3="0.72984"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.83236"
                        y3="0.52625"
                        z3="-0.48795"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.02905"
                        y3="2.04648"
                        z3="-0.0430"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.12613"
                        y3="-0.34965"
                        z3="2.27027"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.13728"
                        y3="2.5170"
                        z3="-1.27917"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32649"
                        y3="-0.83857"
                        z3="-0.08349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.01362"
                        y3="-0.4917"
                        z3="0.51573"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40364"
                        y3="0.07562"
                        z3="0.02058"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.48796"
                        y3="-2.06474"
                        z3="-0.76666"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.67466"
                        y3="-0.24651"
                        z3="-0.5323"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7384"
                        y3="-2.35093"
                        z3="-1.34309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.82578"
                        y3="-1.47172"
                        z3="-1.23142"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.49909"
                        y3="1.08428"
                        z3="-0.68352"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.61205"
                        y3="-1.47032"
                        z3="2.09108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.98775"
                        y3="2.4989"
                        z3="-0.04832"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.05411"
                        y3="1.51724"
                        z3="0.5811"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.63092"
                        y3="1.12868"
                        z3="-1.67954"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.0340"
                        y3="-2.78434"
                        z3="2.70088"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.59047"
                        y3="3.62767"
                        z3="0.86331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.98911"
                        y3="0.38697"
                        z3="1.18186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.34904"
                        y3="-2.76234"
                        z3="-0.8328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.80513"
                        y3="-1.6994"
                        z3="-1.65878"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.64916"
                        y3="1.16982"
                        z3="1.54672"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.60927"
                        y3="2.48987"
                        z3="0.30962"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.1488"
                        y3="1.61842"
                        z3="0.63871"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.82271"
                        y3="2.1695"
                        z3="-1.97736"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.39524"
                        y3="0.51251"
                        z3="-2.56208"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.54283"
                        y3="0.71285"
                        z3="-1.21393"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7167"
                        y3="-2.60147"
                        z3="3.54315"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.15442"
                        y3="-3.35837"
                        z3="3.03455"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5558"
                        y3="-3.39231"
                        z3="1.93969"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.06484"
                        y3="3.53255"
                        z3="1.85245"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84218"
                        y3="4.5929"
                        z3="0.39893"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.50506"
                        y3="3.57146"
                        z3="0.99582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C14H15BrO7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.0495999999998</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/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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-18662.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=000262287-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">000262287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000199 0.000056 0.066110 0.015638</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">-6.689914e-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">1861.6746436348</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">251</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">583</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">251</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="1.979929"
                                 y3="-4.041567"
                                 z3="-2.308767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.013151"
                                 y3="-0.235154"
                                 z3="-0.561313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.505993"
                                 y3="-1.676599"
                                 z3="1.224224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.173481"
                                 y3="1.297536"
                                 z3="0.729836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.832358"
                                 y3="0.52625"
                                 z3="-0.487949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.029052"
                                 y3="2.046476"
                                 z3="-0.043003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.126128"
                                 y3="-0.349648"
                                 z3="2.270273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.137284"
                                 y3="2.517003"
                                 z3="-1.27917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.326491"
                                 y3="-0.838573"
                                 z3="-0.08349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.013621"
                                 y3="-0.491704"
                                 z3="0.515728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.403636"
                                 y3="0.075615"
                                 z3="0.020579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.487957"
                                 y3="-2.064741"
                                 z3="-0.766664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.674662"
                                 y3="-0.24651"
                                 z3="-0.532299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.738403"
                                 y3="-2.350925"
                                 z3="-1.343091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.825781"
                                 y3="-1.471715"
                                 z3="-1.231424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.49909"
                                 y3="1.084283"
                                 z3="-0.683518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.612046"
                                 y3="-1.470324"
                                 z3="2.09108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.987753"
                                 y3="2.498898"
                                 z3="-0.048318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.054113"
                                 y3="1.517236"
                                 z3="0.581095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.630918"
                                 y3="1.128683"
                                 z3="-1.679536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.0340"
                                 y3="-2.78434"
                                 z3="2.700882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.590466"
                                 y3="3.627673"
                                 z3="0.863312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.98911"
                                 y3="0.386967"
                                 z3="1.181861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.34904"
                                 y3="-2.762341"
                                 z3="-0.832799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.805134"
                                 y3="-1.699403"
                                 z3="-1.658781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.649161"
                                 y3="1.169816"
                                 z3="1.54672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.609269"
                                 y3="2.489873"
                                 z3="0.309619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.148798"
                                 y3="1.618423"
                                 z3="0.638707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.822712"
                                 y3="2.169501"
                                 z3="-1.977361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.395242"
                                 y3="0.512508"
                                 z3="-2.562081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.54283"
                                 y3="0.712854"
                                 z3="-1.213925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.716695"
                                 y3="-2.601468"
                                 z3="3.543152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.15442"
                                 y3="-3.358372"
                                 z3="3.034546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.555799"
                                 y3="-3.392314"
                                 z3="1.93969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.064841"
                                 y3="3.532547"
                                 z3="1.852445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.842184"
                                 y3="4.5929"
                                 z3="0.398925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.505058"
                                 y3="3.571457"
                                 z3="0.995815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BrO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0495999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.786801 0.000000 5.497886 2.350131 0.000000 6.195925 3.764416 4.033544 0.000000 5.254695 5.895345 6.023460 3.024485 0.000000 7.633471 2.339815 3.967460 3.378522 6.071671 0.000000 7.789075 3.044619 2.340909 4.855183 7.536280 3.506598 0.000000 6.692157 4.244400 5.553395 2.350429 3.442754 3.431499 6.244431 0.000000 4.236140 2.462997 2.402166 2.437592 3.783838 3.724746 4.207116 3.653345 0.000000 5.435130 1.491608 1.465733 2.833838 5.052436 2.790276 2.749781 4.111006 1.508403 0.000000 4.765412 3.479886 3.603464 1.431470 2.521976 3.958748 5.075503 2.778609 1.416620 2.531828 0.000000 2.917517 3.105656 2.844315 3.743576 4.239804 4.874538 5.022563 4.655821 1.412900 2.524621 2.457508 0.000000 4.247464 4.687917 4.754830 2.496118 1.392618 5.255675 6.443152 3.249362 2.462900 3.842123 1.423006 2.853519 0.000000 1.961921 4.377422 4.191888 4.234080 3.659788 5.934735 6.381628 4.905319 2.422251 3.805988 2.803527 1.406337 2.441829 0.000000 2.912091 5.039186 4.983618 3.774306 2.357502 6.112235 6.996152 4.331648 2.822246 4.330585 2.446270 2.456238 1.418711 1.402808 0.000000 6.998384 1.411377 3.499742 3.940917 6.359000 1.247802 3.342786 3.953568 3.470060 2.475590 4.091996 4.341165 5.344304 5.494728 5.931912 0.000000 6.859751 2.986555 1.420332 4.883057 7.222745 4.154765 1.245915 6.427662 3.709833 2.448345 4.775207 4.257940 6.027364 5.612076 6.372519 3.773217 0.000000 6.990832 4.091898 5.027217 1.443360 3.489469 3.050545 5.514898 1.240034 3.402531 3.642437 2.459676 4.646786 3.258399 5.075500 4.532533 3.816109 5.769775 0.000000 6.599533 6.417761 6.444298 2.892824 1.474477 6.137955 7.608840 3.601113 4.459448 5.451792 3.068791 5.231107 2.500666 4.901803 3.705112 6.688136 7.459440 3.280607 0.000000 7.655653 2.393250 4.562536 5.377345 7.581774 2.467095 4.247501 4.982316 4.698781 3.780884 5.417202 5.291165 6.554971 6.407064 6.975087 1.508329 4.691533 5.086303 8.020045 0.000000 7.198381 4.264082 2.396334 6.184629 8.262900 5.645849 2.474194 7.832283 4.778246 3.756729 5.920809 4.994585 7.034406 6.270359 7.177956 5.167837 1.508821 7.186460 8.557944 5.903907 0.000000 8.414864 4.871325 5.714954 2.405673 4.685573 3.191154 5.622428 2.474435 4.573125 4.434318 3.740128 5.922069 4.615289 6.475308 5.948807 4.290323 6.144353 1.504340 4.065765 5.525496 7.591267 0.000000 6.372722 2.115266 2.127738 2.389616 5.104333 2.309922 2.508802 3.887837 2.198606 1.102904 2.677825 3.462564 4.094248 4.616358 4.881807 2.499185 2.628713 3.143498 5.203127 3.964453 4.067701 3.619214 0.000000 3.039572 3.038033 2.597830 4.608959 5.330839 5.154701 4.812729 5.502716 2.172254 2.723231 3.442981 1.091597 3.944931 2.187940 3.450233 4.409253 3.916577 5.484803 6.300923 5.160209 4.438062 6.677705 3.792978 0.000000 3.039669 6.099254 6.043203 4.648950 2.514979 7.118994 8.080947 5.003959 3.914528 5.422861 3.426096 3.454419 2.158200 2.189867 1.092524 6.960121 7.436003 5.306313 3.927569 7.955713 8.182756 6.713627 5.950375 4.366835 0.000000 6.693999 6.203186 5.897601 2.610096 2.141872 5.961364 6.981178 4.013738 4.210861 5.056197 2.927245 5.080090 2.697767 4.939395 3.920934 6.540816 6.816845 3.375455 1.103231 7.963038 7.850610 3.982929 4.718001 6.091763 4.304879 0.000000 7.222908 6.308399 6.660473 2.744324 2.131126 5.666710 7.567867 2.938656 4.691452 5.504852 3.282835 5.625432 3.011662 5.446551 4.322366 6.346184 7.586931 2.645855 1.103453 7.630851 8.812973 3.273276 5.131092 6.675259 4.632817 1.809575 0.000000 7.124944 7.494619 7.448909 3.989288 2.048221 7.222845 8.660815 4.536292 5.460132 6.514842 4.097387 6.104441 3.312186 5.595895 4.294502 7.779703 8.478234 4.308310 1.100860 9.093817 9.518144 4.986574 6.283742 7.182106 4.253452 1.809599 1.799409 0.000000 8.506341 3.325969 5.514510 5.749016 7.969863 2.640851 4.987358 5.020935 5.463620 4.603096 5.974181 6.162504 7.081044 7.194619 7.616911 2.145624 5.591623 5.193292 8.307558 1.099448 6.859196 5.447185 4.602979 6.139991 8.558852 8.321502 7.782497 9.361383 0.000000 7.049555 2.544061 4.764195 5.685615 7.519336 3.250429 4.916033 5.119341 4.671202 4.019138 5.467197 4.994494 6.445142 6.003290 6.664002 2.158475 5.118293 5.429125 8.147510 1.101862 6.220810 6.109291 4.452228 4.795248 7.586430 8.181559 7.824309 9.190686 1.808384 0.000000 8.145525 2.779190 4.569074 6.065993 8.408664 3.077123 3.908400 5.960110 5.234032 4.110715 6.106597 5.764017 7.312810 6.989801 7.685641 2.143867 4.406501 5.927558 8.819102 1.105120 5.461927 6.257940 4.298246 5.459864 8.700884 8.656714 8.481492 9.908580 1.795334 1.781747 0.000000 8.292790 5.034693 3.334668 6.857901 9.111564 6.108357 2.653240 8.544861 5.710314 4.574168 6.767059 6.044972 7.937542 7.327772 8.177830 5.738646 2.146683 7.813080 9.280246 6.418555 1.099515 8.033391 4.684673 5.524122 9.189763 8.512588 9.489322 10.239153 7.297222 6.861053 5.856365 0.000000 6.790478 4.764940 2.554620 6.169610 7.958629 6.220885 3.252806 7.997718 4.714494 3.982920 5.791030 4.806749 6.762108 5.944134 6.823516 5.803446 2.159693 7.326999 8.266611 6.673551 1.102046 7.813673 4.337966 4.309409 7.765036 7.509971 8.651434 9.156720 7.645900 6.917050 6.350503 1.808946 0.000000 7.008224 4.313054 2.767178 6.769382 8.708240 5.986858 3.090585 8.204030 5.068237 4.111432 6.348662 5.043686 7.404421 6.315831 7.380327 5.295071 2.146540 7.700806 9.157523 5.791706 1.105133 8.223766 4.630892 4.285658 8.366497 8.536914 9.412516 10.127687 6.807960 5.961489 5.269907 1.795109 1.778686 0.000000 8.690240 5.431007 5.842863 2.503463 4.708972 3.920881 5.728022 3.292961 4.837323 4.722437 3.926945 6.206622 4.749716 6.729070 6.136269 5.012655 6.213305 2.165011 3.822768 6.348512 7.577823 1.101120 3.816159 6.988219 6.871042 3.514922 3.153029 4.670732 6.357160 6.964267 6.985647 7.959128 7.697127 8.325360 0.000000 9.120311 5.690791 6.745493 3.328466 5.124971 3.863104 6.608950 2.685598 5.477186 5.413950 4.567739 6.768180 5.257855 7.214883 6.585761 4.964493 7.180375 2.146174 4.450773 6.027391 8.645662 1.100309 4.653654 7.552200 7.253020 4.573189 3.476702 5.239459 5.768956 6.585813 6.830404 9.079013 8.896565 9.245532 1.812911 0.000000 8.663346 4.380557 5.347535 2.838830 5.503455 2.393171 4.885623 2.997452 4.615706 4.122911 4.100623 5.988250 5.198329 6.751163 6.441170 3.603104 5.573021 2.114020 5.017754 4.784940 7.049749 1.104939 3.226437 6.594328 7.307982 4.830001 4.309104 5.992325 4.670341 5.510804 5.418318 7.410030 7.409409 7.661072 1.788830 1.792954 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15BrO7</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="-4.049842"
                                 y3="-1.43563"
                                 z3="0.548551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.709961"
                                 y3="-1.227928"
                                 z3="1.066813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.169182"
                                 y3="-2.069114"
                                 z3="-1.059941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.959149"
                                 y3="1.950861"
                                 z3="-0.80466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.815284"
                                 y3="3.151175"
                                 z3="-0.708348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.321815"
                                 y3="0.467794"
                                 z3="1.101312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.503438"
                                 y3="-2.164538"
                                 z3="-1.20825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.953114"
                                 y3="2.940313"
                                 z3="1.327349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.084291"
                                 y3="-0.183262"
                                 z3="-0.258211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.282726"
                                 y3="-0.819322"
                                 z3="-0.302642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.223946"
                                 y3="1.20611"
                                 z3="-0.49686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.212628"
                                 y3="-0.977101"
                                 z3="0.046685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.510287"
                                 y3="1.813896"
                                 z3="-0.467419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471894"
                                 y3="-0.354434"
                                 z3="0.112393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.637102"
                                 y3="1.014757"
                                 z3="-0.144302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.806368"
                                 y3="-0.538996"
                                 z3="1.628284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.392734"
                                 y3="-2.67119"
                                 z3="-1.457137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.522216"
                                 y3="2.774779"
                                 z3="0.238127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.945194"
                                 y3="3.99919"
                                 z3="-1.543751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.225862"
                                 y3="-1.198079"
                                 z3="2.918514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.113254"
                                 y3="-3.968621"
                                 z3="-2.174847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.841608"
                                 y3="3.331187"
                                 z3="-0.223017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.06332"
                                 y3="-0.166992"
                                 z3="-0.72871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.090559"
                                 y3="-2.047688"
                                 z3="0.221399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.616193"
                                 y3="1.498676"
                                 z3="-0.115817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.505314"
                                 y3="3.429564"
                                 z3="-2.379903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.147726"
                                 y3="4.458677"
                                 z3="-0.935043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.613751"
                                 y3="4.785948"
                                 z3="-1.925769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.880882"
                                 y3="-0.521026"
                                 z3="3.485378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.343422"
                                 y3="-1.472535"
                                 z3="3.518575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.778567"
                                 y3="-2.127442"
                                 z3="2.690278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.021704"
                                 y3="-4.311742"
                                 z3="-2.690521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.285434"
                                 y3="-3.845789"
                                 z3="-2.891878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.803942"
                                 y3="-4.73534"
                                 z3="-1.441507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.840552"
                                 y3="3.524139"
                                 z3="-1.307098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.080581"
                                 y3="4.247049"
                                 z3="0.338026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.612066"
                                 y3="2.569549"
                                 z3="-0.005777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H15BrO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.0495999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2387987 0.1640339 0.1184336</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= 13041 NPrTT= 66558 LenC2= 11627 LenP2D= 36602.</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= 251 RedAO= T EigKep= 4.24D-04 NBF= 251</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251</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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37.</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">-1080.65032871755</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.39007995359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260248763960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.90072213039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.510642176796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.00294793477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102225804386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.12537656405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122428629276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13509802113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009721457080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13622076474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001122743609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13645745145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236686714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13650832175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050870299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651185008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003528326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651208692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651213381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651214332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651214469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651214497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.13651214502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1081.13651215</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.067474775509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.248895168714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.238609237425e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      211051 IEndB=      211051 NGot=   402653184 MDV=   402522026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402522026 LenY=   402458584</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652559 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.77D+02 6.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.69D+02 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 8.68D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.97D-04 3.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.86D-08 4.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.05D-11 2.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.58D-15 3.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 546 with 114 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 195.77 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">233.515 19.527 218.199 -2.822 -9.351 135.595</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">406.810 48.521 380.209 -23.984 -23.135 227.396</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">PT5297.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 20:00:47 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.82377 -18.82246 -18.81845 -18.80524 -18.78047 -18.77699 -18.77513 -10.04903 -10.04558 -10.04523 -10.03161 -9.99123 -9.98661 -9.97245 -9.95762 -9.94492 -9.92783 -9.92675 -9.92098 -9.91481 -9.91022 -1.03936 -1.02369 -1.01189 -0.98102 -0.96081 -0.95272 -0.93550 -0.81373 -0.76275 -0.73749 -0.70834 -0.70476 -0.69720 -0.67546 -0.65223 -0.63887 -0.57796 -0.57477 -0.55341 -0.53216 -0.51731 -0.47896 -0.46621 -0.45267 -0.45165 -0.44844 -0.44297 -0.43568 -0.42701 -0.42452 -0.42120 -0.41710 -0.41490 -0.40664 -0.39741 -0.39034 -0.37637 -0.37448 -0.36892 -0.36719 -0.36504 -0.35427 -0.35080 -0.34422 -0.33996 -0.33570 -0.33460 -0.31570 -0.31125 -0.29711 -0.28808 -0.28320 -0.27117 -0.26489 -0.25793 -0.24687 -0.24495 -0.24117 -0.22756 -0.20900</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.07511 -0.06436 -0.05796 -0.05469 -0.05227 -0.04872 0.01793 0.04282 0.04520 0.04993 0.05276 0.05784 0.06461 0.08765 0.09126 0.09587 0.09835 0.11388 0.12012 0.12289 0.12898 0.13318 0.14211 0.14245 0.14640 0.15064 0.15687 0.15926 0.16078 0.16701 0.16913 0.17317 0.17569 0.17928 0.18387 0.18982 0.20115 0.20412 0.21460 0.22340 0.22622 0.23322 0.24446 0.24570 0.25480 0.25711 0.26320 0.26440 0.27320 0.27977 0.28310 0.29133 0.30269 0.30558 0.31442 0.32143 0.33053 0.34167 0.34588 0.35067 0.35966 0.36955 0.37320 0.37911 0.38143 0.39601 0.40205 0.40590 0.41080 0.41470 0.42034 0.42309 0.44366 0.45551 0.45958 0.47903 0.48364 0.48843 0.49970 0.50561 0.52009 0.52765 0.54170 0.55036 0.55675 0.58740 0.59320 0.61067 0.61523 0.62831 0.63970 0.65837 0.67551 0.68295 0.69220 0.71147 0.72328 0.75939 0.76139 0.78427 0.79702 0.80485 0.81224 0.82762 0.83816 0.84222 0.84682 0.87467 0.87959 0.89048 0.90590 0.91889 0.92680 0.93938 0.96021 0.97201 0.98299 0.98554 1.02466 1.03420 1.05048 1.05296 1.05809 1.06496 1.07662 1.08150 1.08665 1.09426 1.11175 1.12309 1.15203 1.17570 1.19156 1.20788 1.21817 1.25532 1.26518 1.29307 1.30352 1.36513 1.42573 1.60284 1.64869 1.66928 1.70704 1.75323 1.78018 1.83013 7.66584 22.28456 22.34882 22.37140 22.37864 22.50723 22.51277 22.53803 22.59038 22.60104 22.60595 22.61434 22.66885 22.68398 22.77199 41.47765 41.50325 41.51076 41.53227 41.53345 41.55065 41.55478</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.011115 -0.244045 -0.262852 -0.310670 -0.266862 -0.252761 -0.223451 -0.189564 0.416894 -0.184474 0.007628 -0.288891 0.273226 -0.210165 -0.302059 0.345379 0.314937 0.263393 -0.510889 -0.756933 -0.754852 -0.766764 0.307458 0.282682 0.279333 0.234973 0.238369 0.240737 0.247866 0.255792 0.255941 0.249193 0.255747 0.255000 0.242225 0.242503 0.304840</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br O O O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.011115 -0.244045 -0.262852 -0.310670 -0.266862 -0.252761 -0.223451 -0.189564 0.416894 0.122984 0.007628 -0.006209 0.273226 -0.210165 -0.022726 0.345379 0.314937 0.263393 0.203191 0.002667 0.005088 0.022804</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">6.20623204e-01 -2.91515964e-01 -9.00132802e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.33514856e+02 1.95269732e+01 2.18199320e+02 -2.82180180e+00 -9.35078216e+00 1.35595423e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5392 -2.1246 -0.0001 -0.0001 0.0005 3.6550 18.4302 38.0735 41.2384</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <bond atomRefs2="a4 a11" order="S"/>
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                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.0495999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15BrO7/c1-7(16)20-13-11(5-10(15)6-12(13)19-4)14(21-8(2)17)22-9(3)18/h5-6,14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,19,12,15,18,16,17,14,9,13,11,10,1,8,6,7,5,4,2,3/E:(2,3)(8,9)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:37BrOOOOO1O1O1C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3s9;s4s9;s9;s5s11;s1s12;s13s14;s2s6;s3s7;s4s8;s5;s16;s17;s18;s10;s12;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
