<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284983</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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="3.12805"
                        y3="1.9450"
                        z3="2.12465"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94752"
                        y3="-0.21816"
                        z3="0.9730"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5078"
                        y3="1.58323"
                        z3="-0.32522"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.22019"
                        y3="-0.68964"
                        z3="0.86542"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.93838"
                        y3="-3.0258"
                        z3="-1.9408"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.01189"
                        y3="-2.3128"
                        z3="-1.34152"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.00936"
                        y3="-0.19582"
                        z3="0.01881"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.9207"
                        y3="1.49362"
                        z3="-2.54665"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.20565"
                        y3="-2.26665"
                        z3="-1.33249"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16669"
                        y3="-0.09863"
                        z3="-0.00285"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3043"
                        y3="0.14765"
                        z3="-0.25782"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86245"
                        y3="-1.20977"
                        z3="-0.50911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.85994"
                        y3="0.83868"
                        z3="0.78321"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2303"
                        y3="-1.37842"
                        z3="-0.25639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.90493"
                        y3="-0.43292"
                        z3="0.52537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.21921"
                        y3="0.68025"
                        z3="1.04766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.33672"
                        y3="-0.39188"
                        z3="0.99456"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9251"
                        y3="2.14408"
                        z3="-1.53551"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.20333"
                        y3="-0.02276"
                        z3="0.02606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.71186"
                        y3="-0.8253"
                        z3="2.36411"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.28355"
                        y3="3.56294"
                        z3="-1.29247"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.76992"
                        y3="-0.35925"
                        z3="-1.13793"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.30307"
                        y3="1.6980"
                        z3="1.18427"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.77488"
                        y3="-2.2451"
                        z3="-0.65423"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.13288"
                        y3="-1.84505"
                        z3="2.3465"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.48211"
                        y3="-0.16158"
                        z3="2.78912"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.85309"
                        y3="-0.83405"
                        z3="3.05683"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.37597"
                        y3="3.7018"
                        z3="-1.37849"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.98995"
                        y3="3.90981"
                        z3="-0.28803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.81267"
                        y3="4.2243"
                        z3="-2.03734"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.07763"
                        y3="1.06254"
                        z3="0.06719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.13446"
                        y3="-0.40393"
                        z3="-0.99633"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.14265"
                        y3="-0.32949"
                        z3="0.50512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
               </bondArray>
               <formula concise="C12H12BrNO7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.0348999999998</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/C12H12BrNO7/c1-6(15)20-12(21-7(2)16)8-4-9(13)11(19-3)5-10(8)14(17)18/h4-5,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,19,13,14,17,18,10,16,12,15,11,1,9,7,8,5,6,4,2,3/E:(1,2)(6,7)(15,16)(17,18)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:33BrOOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s5s6;;s2s3s10;s9s10;s10;s12;s4s14;s1s13s15;s2s7;s3s8;s4;s17;s18;s11;s13;s14;s20;s20;s20;s21;s21;s21;s19;s19;s19;/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-12864.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=000284983.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">000284983</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 17 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 11 17 11 18 15 19 9 9 17 18 12 11 12 13 22 14 16 23 15 24 16 20 21 31 32 33 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8935 1.4361 1.4002 1.4515 1.3977 1.3826 1.4546 1.2179 1.2184 1.2012 1.2023 1.4921 1.5131 1.4053 1.4061 1.1173 1.4012 1.3938 1.0997 1.4001 1.0982 1.4079 1.4847 1.4835 1.0933 1.0933 1.0981 1.1034 1.102 1.1034 1.1046 1.1025 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 15 5 5 6 11 11 12 2 2 2 3 3 10 9 9 10 10 10 16 12 12 15 4 4 14 1 1 13 2 2 7 3 3 8 4 4 4 31 31 32 17 17 17 25 25 26 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 9 9 9 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">17 18 19 6 12 12 12 13 13 3 10 22 10 22 22 10 14 14 16 23 23 15 24 24 14 16 16 13 15 15 7 20 20 8 21 21 31 32 33 32 33 33 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">119.2864 118.6163 114.5785 125.0208 116.8927 118.085 123.3187 117.711 118.9702 103.2342 104.4506 111.8939 107.7648 110.7141 117.6471 122.7444 116.3585 120.897 120.7389 118.3668 120.8942 119.3278 120.9143 119.755 118.0558 121.2599 120.4247 120.0051 120.3538 119.6352 121.5204 107.5248 130.9547 120.6686 108.3045 131.004 110.8353 109.7065 101.4407 111.9637 111.0503 111.3742 110.5789 110.8876 112.6309 107.2224 107.4385 107.8573 110.2703 112.6958 111.105 107.1452 107.1316 108.2563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">17 17 17 11 11 18 18 18 11 11 19 19 15 15 15 5 5 6 6 12 12 12 13 13 13 11 11 13 13 11 11 12 12 9 9 10 10 10 10 23 23 12 12 24 24 4 4 14 14 2 2 2 7 7 7 3 3 3 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 11 11 17 17 11 11 11 18 18 15 15 19 19 19 12 12 12 12 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">3 10 22 7 20 2 10 22 8 21 14 16 31 32 33 10 14 10 14 2 3 22 2 3 22 9 14 9 14 16 23 16 23 15 24 15 24 1 15 1 15 4 16 4 16 1 13 1 13 25 26 27 25 26 27 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">81.3515 -166.0494 -37.7337 -2.6869 177.3482 -134.6914 115.155 -14.7927 -11.1419 170.4172 98.4158 -87.4147 59.4209 -64.7316 177.3986 165.4198 -14.6687 -15.0099 164.9016 103.7262 -146.9557 -21.0029 -76.1969 33.1212 159.074 -0.9716 179.1209 178.9506 -0.957 -179.4154 0.6482 0.658 -179.2783 -179.1246 0.2616 0.7886 -179.8252 -179.3259 -0.1983 0.6088 179.7364 173.9063 -0.3139 -5.4872 -179.7073 5.1146 -174.0098 179.1471 0.0226 -115.7009 125.4969 4.5201 64.3389 -54.4634 -175.4402 -109.9829 9.6929 131.3879 71.7942 -168.53 -46.8351</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>
                  </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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11175 NPrTT= 57415 LenC2= 9862 LenP2D= 31346.</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= 235 RedAO= T EigKep= 3.06D-04 NBF= 235</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235</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 30 out of a maximum of 158</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="93">0.00039 0.00060 0.00134 0.00433 0.00829 0.00973 0.01199 0.01498 0.01690 0.01807 0.01882 0.01934 0.02026 0.02051 0.02056 0.02084 0.02093 0.02328 0.03364 0.03675 0.04556 0.06312 0.06918 0.07346 0.07577 0.07661 0.08447 0.09759 0.10004 0.10223 0.10639 0.15268 0.15797 0.15959 0.15972 0.15992 0.16005 0.16046 0.16149 0.16363 0.16541 0.16599 0.18269 0.18670 0.20284 0.21318 0.22182 0.22735 0.23654 0.24308 0.24837 0.24952 0.25047 0.25074 0.25099 0.25348 0.25510 0.26253 0.27506 0.28528 0.29709 0.31791 0.32708 0.33181 0.33219 0.33307 0.33372 0.33459 0.33469 0.33521 0.33820 0.33901 0.34233 0.34392 0.34420 0.34570 0.34916 0.37929 0.40567 0.40939 0.42356 0.43644 0.43810 0.45375 0.45737 0.46317 0.48119 0.52120 0.72018 0.77864 0.95010 1.01337 1.02558</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.23187538D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00064635 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">3.67529 2.77670 2.68739 2.77635 2.69938 2.64472 2.80173 2.43865 2.44036 2.35257 2.34877 2.80950 2.87296 2.69108 2.66822 2.08559 2.66464 2.66117 2.06343 2.66228 2.06531 2.68474 2.84891 2.84798 2.08892 2.09099 2.07741 2.08818 2.07755 2.08288 2.08892 2.08225 2.07808 2.01032 2.02971 2.01887 2.15557 2.05616 2.07130 2.16235 2.07591 2.04434 1.86204 1.85977 1.92647 1.93530 1.89762 1.97907 2.13705 2.02200 2.12407 2.12070 2.06397 2.09845 2.10424 2.08969 2.08915 2.07907 2.13792 2.06358 2.08020 2.09337 2.10924 2.13531 1.91704 2.23082 2.14146 1.91450 2.22722 1.93658 1.92566 1.83509 1.92263 1.91996 1.92231 1.90584 1.91684 1.93106 1.90425 1.87645 1.92868 1.89760 1.93877 1.91871 1.87691 1.89937 1.93131 1.37328 -2.84145 -0.68554 -0.09548 3.03961 -2.24610 2.01870 -0.16841 -0.24290 2.89968 1.69805 -1.52261 1.06674 -1.06913 -3.14137 -2.89516 0.25845 0.26469 -2.86488 1.14867 -3.11472 -0.97416 -1.95497 0.06483 2.20538 0.04231 -3.11200 -3.13660 -0.00772 3.12546 -0.00454 0.01927 -3.11074 3.12106 -0.03667 -0.00861 3.11684 -3.12682 -0.01480 0.00295 3.11498 3.07929 0.01339 -0.04616 -3.11207 0.04662 -3.06518 3.10982 -0.00199 -1.27888 2.91687 0.78307 1.85576 -0.23167 -2.36547 -1.38309 0.67892 2.82251 1.75955 -2.46162 -0.31803</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00002 0.00003 0.00005 -0.00001 0.00006 0.00001 0.00000 0.00007 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">0.00001 0.00000 0.00004 -0.00006 0.00005 -0.00001 -0.00003 -0.00001 -0.00006 0.00001 0.00000 0.00011 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00014 0.00003 0.00007 -0.00013 -0.00001 0.00016 0.00001 -0.00003 0.00000 -0.00003 0.00005 0.00000 0.00031 0.00035 0.00030 -0.00020 -0.00034 -0.00018 -0.00023 -0.00020 0.00005 0.00005 -0.00001 -0.00003 0.00015 0.00015 0.00015 -0.00044 -0.00046 -0.00048 -0.00051 0.00031 0.00032 0.00034 0.00022 0.00023 0.00025 -0.00015 -0.00012 -0.00006 -0.00003 0.00008 0.00007 -0.00001 -0.00002 0.00007 0.00004 0.00004 0.00001 0.00006 0.00004 0.00008 0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00006 -0.00003 -0.00187 -0.00165 -0.00193 -0.00202 -0.00180 -0.00207 0.00074 0.00070 0.00068 0.00074 0.00069 0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00007 0.00006 0.00008 -0.00004 0.00011 0.00001 0.00000 0.00008 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00009 0.00003 -0.00007 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00006 -0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00005 -0.00004 0.00002 -0.00007 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00028 0.00024 0.00025 -0.00001 -0.00004 -0.00006 -0.00002 -0.00003 -0.00007 -0.00005 -0.00008 -0.00011 0.00048 0.00049 0.00048 0.00053 0.00070 0.00044 0.00061 -0.00026 -0.00026 -0.00026 -0.00027 -0.00026 -0.00026 0.00009 -0.00009 0.00010 -0.00008 0.00008 0.00008 0.00008 0.00008 -0.00015 -0.00011 0.00002 0.00006 0.00010 -0.00001 0.00010 -0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00014 -0.00004 -0.00016 -0.00006 -0.00028 -0.00025 -0.00020 -0.00031 -0.00029 -0.00024 -0.00034 -0.00033 -0.00029 -0.00032 -0.00030 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00008 0.00006 0.00012 -0.00010 0.00016 0.00000 -0.00003 0.00007 -0.00008 -0.00001 -0.00002 0.00014 -0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00009 0.00008 0.00002 -0.00005 0.00001 0.00004 0.00008 -0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00007 0.00003 0.00000 0.00004 0.00003 -0.00003 -0.00002 -0.00002 -0.00011 0.00004 0.00012 -0.00016 0.00002 0.00010 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00060 0.00059 0.00055 -0.00021 -0.00038 -0.00024 -0.00024 -0.00023 -0.00002 0.00000 -0.00010 -0.00014 0.00064 0.00064 0.00063 0.00009 0.00024 -0.00004 0.00011 0.00005 0.00007 0.00008 -0.00005 -0.00003 -0.00001 -0.00006 -0.00021 0.00004 -0.00012 0.00016 0.00015 0.00007 0.00006 -0.00008 -0.00007 0.00006 0.00007 0.00016 0.00003 0.00018 0.00004 0.00001 0.00004 0.00000 0.00003 -0.00019 -0.00005 -0.00022 -0.00009 -0.00215 -0.00190 -0.00213 -0.00233 -0.00208 -0.00231 0.00040 0.00037 0.00039 0.00042 0.00039 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">3.67537 2.77676 2.68751 2.77626 2.69953 2.64472 2.80170 2.43872 2.44028 2.35256 2.34875 2.80964 2.87293 2.69107 2.66827 2.08560 2.66466 2.66113 2.06343 2.66228 2.06530 2.68476 2.84889 2.84795 2.08893 2.09099 2.07741 2.08823 2.07756 2.08282 2.08893 2.08224 2.07807 2.01023 2.02979 2.01890 2.15552 2.05618 2.07134 2.16242 2.07587 2.04431 1.86206 1.85977 1.92645 1.93528 1.89765 1.97905 2.13702 2.02200 2.12410 2.12069 2.06395 2.09848 2.10423 2.08965 2.08920 2.07907 2.13794 2.06356 2.08018 2.09334 2.10929 2.13526 1.91706 2.23084 2.14150 1.91444 2.22725 1.93658 1.92569 1.83513 1.92260 1.91994 1.92229 1.90573 1.91688 1.93118 1.90409 1.87647 1.92878 1.89762 1.93876 1.91872 1.87687 1.89936 1.93133 1.37387 -2.84086 -0.68499 -0.09569 3.03924 -2.24634 2.01845 -0.16864 -0.24291 2.89968 1.69795 -1.52275 1.06737 -1.06849 -3.14074 -2.89507 0.25869 0.26465 -2.86477 1.14872 -3.11465 -0.97408 -1.95501 0.06480 2.20537 0.04225 -3.11221 -3.13656 -0.00784 3.12563 -0.00439 0.01934 -3.11068 3.12098 -0.03674 -0.00854 3.11692 -3.12666 -0.01477 0.00313 3.11502 3.07930 0.01343 -0.04616 -3.11204 0.04644 -3.06523 3.10960 -0.00207 -1.28104 2.91497 0.78094 1.85342 -0.23375 -2.36778 -1.38269 0.67929 2.82290 1.75997 -2.46124 -0.31763</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">0.000069 0.000012 0.003422 0.000646</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">-4.029260e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 12 13 13 14 14 15 17 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 11 17 11 18 15 19 9 9 17 18 12 11 12 13 22 14 16 23 15 24 16 20 21 31 32 33 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.9449 1.4694 1.4221 1.4692 1.4284 1.3995 1.4826 1.2905 1.2914 1.2449 1.2429 1.4867 1.5203 1.4241 1.412 1.1036 1.4101 1.4082 1.0919 1.4088 1.0929 1.4207 1.5076 1.5071 1.1054 1.1065 1.0993 1.105 1.0994 1.1022 1.1054 1.1019 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 15 5 5 6 11 11 12 2 2 2 3 3 10 9 9 10 10 10 16 12 12 15 4 4 14 1 1 13 2 2 7 3 3 8 4 4 4 31 31 32 17 17 17 25 25 26 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 9 9 9 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">17 18 19 6 12 12 12 13 13 3 10 22 10 22 22 10 14 14 16 23 23 15 24 24 14 16 16 13 15 15 7 20 20 8 21 21 31 32 33 32 33 33 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">115.1826 116.2936 115.6728 123.5051 117.8095 118.6766 123.8934 118.9408 117.1321 106.687 106.5572 110.3786 110.8845 108.7255 113.3921 122.444 115.8522 121.7001 121.5074 118.2567 120.2326 120.564 119.7302 119.6994 119.1217 122.4938 118.2347 119.1867 119.941 120.8506 122.344 109.8383 127.8165 122.6967 109.6929 127.6104 110.9578 110.332 105.1431 110.1584 110.0055 110.1405 109.1967 109.8268 110.6414 109.1055 107.5126 110.5054 108.7244 111.0835 109.9342 107.5388 108.8256 110.656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">17 17 17 11 11 18 18 18 11 11 19 19 15 15 15 5 5 6 6 12 12 12 13 13 13 11 11 13 13 11 11 12 12 9 9 10 10 10 10 23 23 12 12 24 24 4 4 14 14 2 2 2 7 7 7 3 3 3 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 11 11 17 17 11 11 11 18 18 15 15 19 19 19 12 12 12 12 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 10 22 7 20 2 10 22 8 21 14 16 31 32 33 10 14 10 14 2 3 22 2 3 22 9 14 9 14 16 23 16 23 15 24 15 24 1 15 1 15 4 16 4 16 1 13 1 13 25 26 27 25 26 27 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">78.6829 -162.8029 -39.2787 -5.4705 174.1571 -128.692 115.6628 -9.6492 -13.9169 166.1396 97.2909 -87.2392 61.1196 -61.2566 -179.9872 -165.8805 14.8083 15.1658 -164.1454 65.8141 -178.4601 -55.8152 -112.0114 3.7144 126.3592 2.4243 -178.3043 -179.7138 -0.4424 179.0758 -0.2601 1.1038 -178.2321 178.8238 -2.1012 -0.493 178.582 -179.1537 -0.8478 0.1693 178.4752 176.4303 0.7669 -2.645 -178.3084 2.6713 -175.6219 178.1794 -0.1138 -73.2747 167.1246 44.8666 106.3271 -13.2736 -135.5316 -79.2454 38.8994 161.7181 100.8146 -141.0407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.128048"
                                 y3="1.944997"
                                 z3="2.124649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.94752"
                                 y3="-0.218159"
                                 z3="0.972996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.507804"
                                 y3="1.583234"
                                 z3="-0.32522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.220188"
                                 y3="-0.689636"
                                 z3="0.865416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.938375"
                                 y3="-3.025799"
                                 z3="-1.9408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.011887"
                                 y3="-2.312801"
                                 z3="-1.341516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.009362"
                                 y3="-0.195816"
                                 z3="0.018814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.920701"
                                 y3="1.493618"
                                 z3="-2.546653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.205654"
                                 y3="-2.266646"
                                 z3="-1.332487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.166692"
                                 y3="-0.098634"
                                 z3="-0.002854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3043"
                                 y3="0.147654"
                                 z3="-0.257817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.862453"
                                 y3="-1.209768"
                                 z3="-0.509111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.85994"
                                 y3="0.838679"
                                 z3="0.783206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.230296"
                                 y3="-1.378423"
                                 z3="-0.256388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.904925"
                                 y3="-0.432917"
                                 z3="0.525371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.219209"
                                 y3="0.680249"
                                 z3="1.047663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.336722"
                                 y3="-0.391876"
                                 z3="0.994562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.925097"
                                 y3="2.144079"
                                 z3="-1.535507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.203329"
                                 y3="-0.022764"
                                 z3="0.026057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.71186"
                                 y3="-0.825304"
                                 z3="2.364109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.283553"
                                 y3="3.562941"
                                 z3="-1.292466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.769919"
                                 y3="-0.359249"
                                 z3="-1.137931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.303071"
                                 y3="1.697995"
                                 z3="1.184274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.774883"
                                 y3="-2.245097"
                                 z3="-0.654231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.132885"
                                 y3="-1.845054"
                                 z3="2.346497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.482111"
                                 y3="-0.161582"
                                 z3="2.789115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.853091"
                                 y3="-0.83405"
                                 z3="3.056828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.375975"
                                 y3="3.701796"
                                 z3="-1.378488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.989945"
                                 y3="3.909811"
                                 z3="-0.288025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.812673"
                                 y3="4.224298"
                                 z3="-2.037341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.077634"
                                 y3="1.062542"
                                 z3="0.067192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.134458"
                                 y3="-0.403932"
                                 z3="-0.996332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.142647"
                                 y3="-0.329486"
                                 z3="0.505116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12BrNO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.0348999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrNO7/c1-6(15)20-12(21-7(2)16)8-4-9(13)11(19-3)5-10(8)14(17)18/h4-5,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,19,13,14,17,18,10,16,12,15,11,1,9,7,8,5,6,4,2,3/E:(1,2)(6,7)(15,16)(17,18)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:33BrOOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s5s6;;s2s3s10;s9s10;s10;s12;s4s14;s1s13s15;s2s7;s3s8;s4;s17;s18;s11;s13;s14;s20;s20;s20;s21;s21;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3192420 0.1566457 0.1328021</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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="3.578978"
                                 y3="2.483445"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.942328"
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                                 z3="0.8824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.506144"
                                 y3="1.817194"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
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                                 y3="-0.577339"
                                 z3="0.861448">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
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                                 y3="-3.548419"
                                 z3="-0.252754">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
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                                 x3="-1.091616"
                                 y3="-2.229734"
                                 z3="-0.998447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.912664"
                                 y3="-0.016511"
                                 z3="-0.344222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.87922"
                                 y3="1.98287"
                                 z3="-2.370723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.069605"
                                 y3="-2.392106"
                                 z3="-0.45727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.260921"
                                 y3="0.105015"
                                 z3="0.030281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.216214"
                                 y3="0.383428"
                                 z3="-0.197518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.849575"
                                 y3="-1.188015"
                                 z3="-0.067192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.107453"
                                 y3="1.171371"
                                 z3="0.404315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.220123"
                                 y3="-1.399359"
                                 z3="0.188189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.057415"
                                 y3="-0.322731"
                                 z3="0.541144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.479948"
                                 y3="0.970939"
                                 z3="0.647637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.33271"
                                 y3="-0.488137"
                                 z3="0.651299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.964263"
                                 y3="2.485328"
                                 z3="-1.237081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.36959"
                                 y3="-0.371523"
                                 z3="-0.237415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.927119"
                                 y3="-1.319299"
                                 z3="1.759741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.533354"
                                 y3="3.831098"
                                 z3="-0.867837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.580022"
                                 y3="0.040792"
                                 z3="-1.181531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.669213"
                                 y3="2.165539"
                                 z3="0.513253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.633511"
                                 y3="-2.409198"
                                 z3="0.126548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.601806"
                                 y3="-2.368704"
                                 z3="1.641479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.024565"
                                 y3="-1.275157"
                                 z3="1.711492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.569464"
                                 y3="-0.969873"
                                 z3="2.742014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.555833"
                                 y3="3.687765"
                                 z3="-0.472964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.935711"
                                 y3="4.310419"
                                 z3="-0.075872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.583836"
                                 y3="4.474007"
                                 z3="-1.758565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.361041"
                                 y3="0.678865"
                                 z3="-0.581714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.146196"
                                 y3="-1.051287"
                                 z3="-1.08143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.34909"
                                 y3="-0.616885"
                                 z3="0.197184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12BrNO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.0348999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrNO7/c1-6(15)20-12(21-7(2)16)8-4-9(13)11(19-3)5-10(8)14(17)18/h4-5,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,19,13,14,17,18,10,16,12,15,11,1,9,7,8,5,6,4,2,3/E:(1,2)(6,7)(15,16)(17,18)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:33BrOOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s5s6;;s2s3s10;s9s10;s10;s12;s4s14;s1s13s15;s2s7;s3s8;s4;s17;s18;s11;s13;s14;s20;s20;s20;s21;s21;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.190060 0.000000 5.277285 2.357389 0.000000 3.184215 6.344270 6.435586 0.000000 6.876882 4.282043 5.769132 4.943713 0.000000 6.984901 2.826557 4.174816 6.025054 2.274392 0.000000 8.044130 2.338069 3.038795 8.414193 5.735011 3.644816 0.000000 6.532541 3.974073 2.345947 7.508488 6.422723 4.499944 3.498446 0.000000 6.227231 3.197516 4.512047 4.873223 1.290478 1.291383 4.638395 5.157484 0.000000 4.242176 2.396572 2.462180 4.272426 3.680483 2.887679 4.192116 3.724427 2.551455 0.000000 5.413944 1.469365 1.469184 5.791296 4.333430 2.735988 2.729894 2.778599 3.069917 1.520307 0.000000 4.742696 3.080094 3.818474 3.716310 2.380305 2.391785 4.912036 4.775677 1.486725 1.424058 2.598827 0.000000 2.904634 3.419273 2.732049 3.752352 4.791744 4.286160 5.212768 4.156872 3.810227 1.411962 2.526358 2.419819 0.000000 4.232380 4.361072 4.928809 2.421267 2.724357 3.614588 6.309264 5.898484 2.454973 2.475187 3.890439 1.410067 2.809519 0.000000 2.925596 5.011433 5.076160 1.399528 4.129236 4.818864 7.032755 6.177793 3.769105 2.874774 4.394108 2.448131 2.460369 1.408815 0.000000 1.944879 4.606965 4.136015 2.472519 4.975082 5.070500 6.544030 5.397855 4.282598 2.460698 3.836804 2.798246 1.408232 2.428356 1.420702 0.000000 7.542204 1.422104 3.026160 7.731875 5.068207 3.282884 1.244926 4.165468 4.053365 3.694818 2.441244 4.300880 4.746580 5.646128 6.393215 5.992988 0.000000 6.048646 3.499228 1.428450 7.364379 6.631377 4.801070 3.294338 1.242916 5.341731 3.496218 2.461352 4.772816 3.722379 5.884835 6.022004 5.059303 3.778905 0.000000 3.657290 7.397527 7.217858 1.482612 5.726779 6.766040 9.289655 7.914506 5.676348 5.137825 6.629054 4.596321 4.578007 3.340168 2.440223 3.306895 8.748339 7.933872 0.000000 8.434130 2.397987 4.360300 8.404065 5.436683 4.059135 2.474698 5.670885 4.694663 4.749672 3.752219 5.115831 5.778195 6.345453 7.159737 6.894380 1.507580 5.225795 9.555925 0.000000 6.586670 4.524324 2.400554 8.392725 8.042617 6.231320 4.120772 2.470325 6.758123 4.743235 3.751081 6.105468 4.684868 7.146217 7.106069 5.967441 4.647853 1.507084 8.973069 5.947549 0.000000 6.178560 2.122844 2.101816 6.345567 4.303321 2.329668 2.479030 2.296815 3.027345 2.204922 1.103648 2.941881 3.318982 4.288505 4.960401 4.549108 2.590550 2.475173 7.025558 4.001225 3.920926 0.000000 3.002808 3.609691 2.276574 4.640261 5.765434 4.970330 5.146864 3.852946 4.698252 2.155394 2.689972 3.408192 1.091921 3.901216 3.449025 2.173450 4.803795 3.178227 5.393860 5.901194 3.864962 3.527874 0.000000 5.093990 5.095389 5.918965 2.646020 2.357395 3.895432 6.985627 6.774316 2.629591 3.458283 4.766987 2.170541 3.902113 1.092916 2.169084 3.423513 6.289804 6.852401 3.430848 6.848143 8.162511 5.046522 4.993619 0.000000 8.678529 2.759378 4.981013 8.232802 4.761879 3.645487 3.093939 6.164516 4.229013 4.861677 4.080097 4.912065 6.019953 6.078367 7.052798 7.009184 2.142289 5.876163 9.381093 1.105019 6.773168 4.226425 6.330391 6.416840 0.000000 9.403561 3.337763 5.008203 9.484339 6.380900 4.870635 2.654519 6.096918 5.648157 5.715567 4.571516 6.138146 6.730220 7.404147 8.221632 7.905343 2.146109 5.674573 10.613823 1.099393 6.239624 4.686810 6.759680 7.902166 1.795826 0.000000 8.090426 2.560458 4.458641 8.193653 5.748228 4.660261 3.248314 6.141311 5.049850 4.814637 4.001257 5.240910 5.650073 6.342382 7.012713 6.689436 2.158521 5.508928 9.441488 1.102214 6.095398 4.513705 5.724035 6.883983 1.780155 1.809003 0.000000 7.422895 4.509312 2.805412 9.121411 8.349960 6.431586 3.723649 3.052735 7.078763 5.258989 4.058119 6.583731 5.371043 7.725130 7.800484 6.713236 4.330348 2.136077 9.807980 5.494863 1.105411 4.207886 4.597914 8.708637 6.415123 5.617794 5.659494 0.000000 5.944352 4.707879 2.530006 8.053366 8.261167 6.658622 4.764732 3.269100 7.006468 4.745722 3.994212 6.163657 4.398300 7.066983 6.839451 5.583335 5.050399 2.163372 8.678369 6.247312 1.101877 4.424783 3.425377 8.128469 7.094776 6.628299 6.204121 1.780499 0.000000 7.113199 5.492435 3.332159 9.005320 8.763234 6.909750 4.891922 2.660260 7.475134 5.511869 4.586948 6.834292 5.404726 7.833537 7.753777 6.610839 5.566968 2.147244 9.436632 6.909796 1.099671 4.581921 4.590480 8.840411 7.708389 7.145022 7.131796 1.793244 1.810603 0.000000 3.089949 7.512580 6.980374 2.143004 6.371802 7.090162 9.302772 7.571153 6.119285 5.168662 6.595087 4.909511 4.394067 3.844103 2.751490 3.145999 8.857964 7.573169 1.105410 9.784937 8.505287 6.996090 5.042063 4.180573 9.724345 10.813779 9.670545 9.411480 8.166189 8.883082 0.000000 4.481052 7.393909 7.316009 2.136002 5.248479 6.348694 9.147523 7.760467 5.287641 5.141872 6.581790 4.416822 4.843459 3.208580 2.743455 3.766690 8.672447 7.942953 1.106502 9.511526 9.102680 6.815032 5.738846 3.101083 9.256206 10.549640 9.517777 9.927445 8.939376 9.525795 1.813643 0.000000 4.272954 8.325759 8.227751 2.063535 6.464755 7.706810 10.293550 9.003220 6.558327 6.133091 7.641351 5.535409 5.542159 4.202465 3.322644 4.206466 9.693300 8.988475 1.099318 10.418035 9.990827 8.074913 6.332676 4.125882 10.206625 11.492889 10.245901 10.820657 9.643174 10.466103 1.806071 1.808457 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3303785 0.1555918 0.1195079</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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11175 NPrTT= 57415 LenC2= 9789 LenP2D= 31068.</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= 235 RedAO= T EigKep= 3.38D-04 NBF= 235</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235</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= 227 228 229 229 229 MxSgAt= 33 MxSgA2= 33.</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">-1057.26857878577</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.72780626077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.540772525004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.06297236600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.664833894773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.53088638786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.467914021866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.70542945869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174543070828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.55632042565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.149109033038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.76460722197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208286796318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.78987577179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025268549821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79323523852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003359466729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79365318778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000417949259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367183422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018646436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367646342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004629204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367732393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000860513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367747329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367753165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367754222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367754965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367755065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367755076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.79367755079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1057.79367755</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.045784259090e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.878236886896e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.071868363254e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=391249436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      187111 IEndB=      187111 NGot=   402653184 MDV=    17975759</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    17975759 LenY=    17920093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27730 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.70355035e-01 1.49882044e+00 1.23812053e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">35 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008608834 0.012774537 0.011914781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013047185 -0.011772392 0.017576047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106626 0.010718082 0.014418600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071969 -0.006014046 0.008733257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058819500 -0.060293379 -0.048081090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.097813144 -0.006166319 0.000343223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045658072 0.009460025 -0.052474106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005033082 -0.028472625 -0.064517339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034646967 0.053961375 0.040823685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008539128 -0.004339189 -0.009725096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002292387 0.001495653 -0.006116858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006992635 0.002270010 0.002164305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009175669 0.008004267 0.002796733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188843 -0.004583220 -0.003544812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000257890 -0.008649574 0.001223590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007110977 -0.004290810 -0.005454157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036297105 -0.006775073 0.038388091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006395323 0.020166565 0.046298194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011925934 -0.005985090 0.008234592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008280326 -0.005895495 0.020591355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006148961 0.022024978 0.000188210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006733092 0.006231752 0.007685217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002740169 -0.003600538 -0.002632287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002136622 0.002815523 0.001853611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911990 -0.000282666 -0.001912490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002658309 0.000378293 -0.001548136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107242 0.001064209 -0.004668932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614450 -0.001265074 -0.001730439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644799 -0.003891894 -0.001126424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437153 -0.000861505 -0.002750970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504718 0.007728021 -0.002257111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918791 -0.000306819 -0.008832197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006161069 0.004352421 -0.005861044</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097813144</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021089386</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">-1057.82504719015</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512689787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079707713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512553539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001362476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512699244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001457052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512704757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512708810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512709115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512709127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512709130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512709130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1057.82512709</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044395697219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.838906006083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.053153766161e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=391249436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      187111 IEndB=      187111 NGot=   402653184 MDV=    17975759</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    17975759 LenY=    17920093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27730 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="235">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="235">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="235">-18.823162 -18.821573 -18.813923 -18.813016 -18.807521 -18.780177 -18.777935 -14.225375 -10.049337 -10.045514 -10.037089 -10.008589 -9.999407 -9.999277 -9.973621 -9.965941 -9.955030 -9.954736 -9.920136 -9.917014 -1.124011 -1.040439 -1.013442 -0.987362 -0.968133 -0.962233 -0.937938 -0.844141 -0.795314 -0.750988 -0.741455 -0.713155 -0.699032 -0.668622 -0.658386 -0.628937 -0.595952 -0.556336 -0.549640 -0.532479 -0.506653 -0.490660 -0.481303 -0.474762 -0.465553 -0.454319 -0.449688 -0.440746 -0.434718 -0.430388 -0.423085 -0.420276 -0.418423 -0.410298 -0.405284 -0.386112 -0.378273 -0.375928 -0.370856 -0.368272 -0.352473 -0.344492 -0.338103 -0.328181 -0.319154 -0.311506 -0.290760 -0.284260 -0.279288 -0.275138 -0.270205 -0.266480 -0.254461 -0.250982 -0.247829 -0.245138 -0.240514 -0.152009 -0.085178 -0.071860 -0.069741 -0.062842 -0.061022 0.015052 0.025305 0.036949 0.040613 0.042672 0.048067 0.057912 0.080264 0.091331 0.098741 0.104605 0.113442 0.122662 0.124228 0.124775 0.132430 0.141616 0.144088 0.146856 0.151036 0.158848 0.161415 0.163037 0.168146 0.171794 0.173583 0.185057 0.193801 0.203451 0.208975 0.224598 0.226842 0.237529 0.240683 0.246426 0.250944 0.255910 0.260572 0.264481 0.271016 0.281550 0.289306 0.296258 0.303553 0.315042 0.326194 0.328801 0.336571 0.349979 0.356136 0.363450 0.370197 0.371651 0.380608 0.383367 0.395029 0.397973 0.408438 0.413199 0.418390 0.437279 0.453599 0.462646 0.468836 0.482816 0.490884 0.500818 0.504657 0.517997 0.528266 0.554469 0.556327 0.560254 0.581033 0.589882 0.598453 0.625251 0.629618 0.637783 0.649599 0.666428 0.690560 0.701882 0.706587 0.713558 0.751846 0.762887 0.783856 0.806861 0.817485 0.826606 0.839321 0.847804 0.857057 0.861702 0.868668 0.875255 0.882665 0.892261 0.913135 0.934130 0.960804 0.974265 0.981111 1.011354 1.023398 1.025468 1.048598 1.052806 1.059671 1.067278 1.070466 1.080889 1.096029 1.105327 1.129722 1.156754 1.189491 1.251301 1.278016 1.295687 1.322551 1.362994 1.392910 1.559329 1.620153 1.640621 1.677510 1.708685 1.766951 1.814889 7.893677 22.262809 22.348953 22.372055 22.476468 22.500396 22.551606 22.569184 22.594009 22.602655 22.652585 22.655025 22.752188 31.330145 41.441888 41.489303 41.501788 41.510200 41.525142 41.539660 41.557519</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="235">29.115202 29.114990 29.116321 29.116648 29.117119 29.116738 29.116759 22.046851 15.958178 15.957931 15.959615 15.955836 15.955527 15.953747 15.953355 15.958690 15.952427 15.953070 15.954769 15.954681 2.495985 2.399754 2.561906 2.504351 2.810476 2.769679 2.893766 1.567317 1.117862 1.754029 1.474211 1.643024 1.538763 1.642344 1.852832 1.819979 1.562263 1.929858 1.938854 1.643824 2.017816 1.652650 1.688833 1.756067 1.698991 1.796992 2.024942 2.005725 1.314683 1.288602 1.319089 1.477024 1.822195 1.187720 1.782311 1.554302 1.287855 1.225729 1.259233 1.375651 1.610439 1.695005 2.161468 1.831652 1.893506 1.219150 2.331759 2.423407 0.852912 2.497142 2.346715 1.481850 2.058695 1.873694 2.427931 2.353120 2.353459 2.454190 1.649345 1.569403 1.834222 2.254014 2.241606 1.792632 0.838028 1.182470 1.676787 1.370612 1.375572 2.647861 1.829765 1.863376 1.584315 1.595423 1.602810 1.402547 1.631927 1.648421 2.000441 1.618821 1.532715 1.431089 1.687035 1.710979 1.556542 1.471742 1.302893 1.479798 1.722203 1.934723 1.844036 1.780250 1.792198 1.826515 1.565991 1.488177 1.483442 1.339160 1.442922 1.480362 1.449563 1.377072 1.843562 2.249886 1.778437 1.490524 1.744190 1.656636 1.617686 1.712187 2.110629 2.103286 1.795999 2.417302 2.399104 1.680871 1.948224 1.727257 1.965711 2.221817 1.514184 2.188528 1.814001 1.683053 1.669271 2.016952 2.258512 2.265193 2.130257 2.649115 2.439255 2.070840 2.215008 2.858222 2.513071 2.873257 2.050432 2.439931 2.213838 2.599219 2.582185 2.457763 2.484696 2.532473 2.292089 2.281056 2.545291 2.383875 2.293440 2.517662 2.649218 2.565811 2.469347 2.786064 2.695929 2.818614 2.613748 2.765464 2.856369 2.761021 2.816489 2.837524 2.790863 2.649702 2.897689 2.856675 2.791198 2.904406 2.799104 2.891080 2.669255 2.768965 2.605449 2.738275 2.636578 2.702424 2.736506 2.925653 2.912293 2.710410 2.713232 2.852660 2.918133 2.995327 3.471724 3.149435 3.492243 4.950569 5.088183 5.094097 5.377953 5.406697 5.421980 5.208962 3.507490 57.403107 57.404592 57.407083 57.403661 57.393971 57.401571 57.398742 57.387448 57.387044 57.391039 57.396729 57.383338 80.067032 105.850719 105.848814 105.844855 105.843910 105.842365 105.843936 105.837501</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.044395697219D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="235">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="235">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   N  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="235">1.21532 0.79147 1.24270 1.09010 1.31750 0.41113 0.29721 0.50829 0.02040 0.02033 0.01728 1.13245 0.85919 0.95513 0.90220 1.03037 1.22061 1.15635 0.20557 0.42530 0.36044 1.13242 0.85925 0.94891 0.91124 1.23797 1.01859 1.15846 0.45639 0.22300 0.33812 1.13232 0.85942 0.94113 0.91474 0.95622 1.35681 1.11864 0.16099 0.46730 0.37041 1.13277 0.85881 0.99208 0.93098 1.22452 0.97300 1.08755 0.38411 0.23633 0.37499 1.13275 0.85882 0.99011 0.93766 0.91212 1.36615 1.01071 0.20752 0.44192 0.33636 1.13255 0.85913 0.97877 0.85962 1.23663 1.06423 1.07327 0.39204 0.35811 0.26698 1.13255 0.85913 0.98016 0.85537 1.05869 1.22519 1.08924 0.37802 0.38038 0.24954 1.15966 0.83047 0.89358 0.65353 0.96202 0.98164 0.96399 0.13379 0.12934 0.27191 1.17434 0.81382 0.75516 0.42672 0.90218 0.90404 0.79239 -0.13282 -0.13666 0.17548 1.17449 0.81393 0.75242 0.63634 0.87275 0.71017 0.91432 0.03252 0.04208 0.13254 1.17437 0.81379 0.75952 0.43619 0.89475 0.83167 0.84732 -0.11587 -0.08440 0.19343 1.17435 0.81393 0.75262 0.56783 0.89728 0.95801 0.76963 -0.01761 0.16482 0.19035 1.17435 0.81394 0.75366 0.58048 0.90263 0.95960 0.76492 0.14400 0.18885 0.21210 1.17441 0.81394 0.76751 0.32024 0.80127 0.92335 0.81573 -0.02851 -0.26057 0.15928 1.17452 0.81383 0.73930 0.78115 0.89451 0.82603 0.80819 0.15866 0.01564 0.25497 1.17472 0.81398 0.81833 0.22123 0.78562 0.76962 0.85829 0.06596 0.10823 0.04563 1.17473 0.81398 0.81672 0.22837 0.72831 0.87270 0.80731 0.14445 0.05242 0.05855 1.17439 0.81431 0.74898 0.69676 0.83640 0.97063 0.81420 0.14234 0.18923 0.12770 1.17416 0.81433 0.72715 0.72116 0.94058 0.91503 0.89555 0.20509 0.19527 0.16999 1.17416 0.81434 0.72784 0.71511 0.92931 0.86669 0.95355 0.20725 0.14768 0.21436 0.49573 0.19301 0.50603 0.20357 0.50062 0.19065 0.50019 0.23700 0.50476 0.24703 0.50300 0.24492 0.49968 0.23497 0.50399 0.24840 0.50449 0.24597 0.51162 0.25130 0.51222 0.25924 0.51230 0.24005</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.068281 -0.247616 -0.284341 -0.277958 -0.195139 -0.194107 -0.221340 -0.208270 0.020052 0.325357 -0.081556 0.249240 -0.271209 -0.494526 0.513335 -0.466801 0.338377 0.302477 -0.514934 -0.758314 -0.750285 0.311264 0.290399 0.308728 0.262814 0.248210 0.252075 0.265358 0.247606 0.249541 0.237083 0.228542 0.247657</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02416111e+00 1.19110357e+00 7.35742342e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6032 3.0275 1.8701</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4090</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.8243 -127.8038 -138.5256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9653 -19.9967 -1.7135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8936 -1.0859 -11.8077 -2.9653 -19.9967 -1.7135</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.5005 1.5192 -14.4994 -65.1082 -38.6821 -5.3029 -41.2721 -46.5302 -6.2392 18.4992</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5558.3408 -2831.6394 -880.2642 -34.9467 -594.3869 -113.5600 -4.9518 -349.3769 88.7020 -1374.9320 -1210.8912 -624.2151 7.8005 -80.2928 21.1781</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">-1057.8251271</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.862E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.116E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.5860802,-0.8073618,-8.7787184,-2.2046539,-14.8670379,-1.2739138</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12Br1N1O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0241611 1.1911036 0.7357423</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="3.57897797"
                        y3="2.48344482"
                        z3="1.18337229">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006506 0.000016694 0.000009350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000041762 -0.000001983 0.000030980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020221 -0.000040208 0.000035823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003302 0.000011668 -0.000008395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018809 -0.000067511 0.000011766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037140 -0.000026716 0.000018599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018518 -0.000012588 0.000014040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006399 0.000010837 0.000009414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000060293 0.000068189 -0.000047326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027917 -0.000014665 -0.000005193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009267 0.000026198 -0.000009492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008599 0.000014903 0.000017777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026908 0.000026450 0.000009940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022898 -0.000007201 0.000004106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012434 0.000002378 0.000003774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000039346 -0.000014621 -0.000016879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000074040 -0.000006405 -0.000020509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012506 0.000020723 -0.000060324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004229 -0.000001219 0.000012481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018013 0.000011553 0.000002764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007632 -0.000008968 0.000003342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001569 0.000003054 0.000003163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004548 -0.000001107 -0.000002837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004025 0.000007666 -0.000001748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000437 -0.000009625 0.000001114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001339 -0.000008481 0.000002899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003457 -0.000010201 -0.000006996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007634 0.000000130 0.000001501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008058 -0.000005167 -0.000001847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008055 -0.000003371 0.000000758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003447 0.000005143 -0.000001208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002222 0.000008365 -0.000004068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005301 0.000006086 -0.000006767</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94232839"
                        y3="-0.29889792"
                        z3="0.88239969"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.50614434"
                        y3="1.81719401"
                        z3="-0.06056369"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.39579375"
                        y3="-0.57733934"
                        z3="0.86144797"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.60481295"
                        y3="-3.54841928"
                        z3="-0.25275425"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.09161562"
                        y3="-2.2297341"
                        z3="-0.99844714"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.91266438"
                        y3="-0.01651066"
                        z3="-0.34422213"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.87921997"
                        y3="1.9828697"
                        z3="-2.37072291"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.069605"
                        y3="-2.39210636"
                        z3="-0.45726953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.26092076"
                        y3="0.10501485"
                        z3="0.03028061"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.21621382"
                        y3="0.38342808"
                        z3="-0.19751758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.84957531"
                        y3="-1.18801509"
                        z3="-0.06719208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.10745338"
                        y3="1.17137145"
                        z3="0.40431533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22012335"
                        y3="-1.39935879"
                        z3="0.18818944"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05741484"
                        y3="-0.32273128"
                        z3="0.54114367"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47994759"
                        y3="0.97093935"
                        z3="0.64763687"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.33271025"
                        y3="-0.48813725"
                        z3="0.65129868"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.96426279"
                        y3="2.48532832"
                        z3="-1.23708116"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.36958971"
                        y3="-0.37152296"
                        z3="-0.23741463"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.92711908"
                        y3="-1.31929859"
                        z3="1.75974147"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.53335356"
                        y3="3.83109776"
                        z3="-0.86783707"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.58002178"
                        y3="0.04079245"
                        z3="-1.18153129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.66921299"
                        y3="2.16553894"
                        z3="0.51325287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.63351109"
                        y3="-2.40919805"
                        z3="0.12654824"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.60180592"
                        y3="-2.36870403"
                        z3="1.64147905"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.02456525"
                        y3="-1.27515651"
                        z3="1.71149202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.56946426"
                        y3="-0.96987327"
                        z3="2.74201419"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.55583313"
                        y3="3.68776518"
                        z3="-0.47296408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.93571075"
                        y3="4.31041877"
                        z3="-0.07587218"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.5838357"
                        y3="4.47400666"
                        z3="-1.75856544"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.36104119"
                        y3="0.67886529"
                        z3="-0.58171352"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.14619579"
                        y3="-1.05128711"
                        z3="-1.08143012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.34909029"
                        y3="-0.61688504"
                        z3="0.19718442"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.0348999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12BrNO7/c1-6(15)20-12(21-7(2)16)8-4-9(13)11(19-3)5-10(8)14(17)18/h4-5,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,19,13,14,17,18,10,16,12,15,11,1,9,7,8,5,6,4,2,3/E:(1,2)(6,7)(15,16)(17,18)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:33BrOOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s5s6;;s2s3s10;s9s10;s10;s12;s4s14;s1s13s15;s2s7;s3s8;s4;s17;s18;s11;s13;s14;s20;s20;s20;s21;s21;s21;s19;s19;s19;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284983</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12BrNO7)]</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="3.57898"
                        y3="2.48345"
                        z3="1.18337"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94233"
                        y3="-0.2989"
                        z3="0.8824"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.50614"
                        y3="1.81719"
                        z3="-0.06056"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.39579"
                        y3="-0.57734"
                        z3="0.86145"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.60481"
                        y3="-3.54842"
                        z3="-0.25275"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.09162"
                        y3="-2.22973"
                        z3="-0.99845"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.91266"
                        y3="-0.01651"
                        z3="-0.34422"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.87922"
                        y3="1.98287"
                        z3="-2.37072"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.06961"
                        y3="-2.39211"
                        z3="-0.45727"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.26092"
                        y3="0.10502"
                        z3="0.03028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.21621"
                        y3="0.38343"
                        z3="-0.19752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.84958"
                        y3="-1.18802"
                        z3="-0.06719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.10745"
                        y3="1.17137"
                        z3="0.40432"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22012"
                        y3="-1.39936"
                        z3="0.18819"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05742"
                        y3="-0.32273"
                        z3="0.54114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47995"
                        y3="0.97094"
                        z3="0.64764"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.33271"
                        y3="-0.48814"
                        z3="0.6513"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.96426"
                        y3="2.48533"
                        z3="-1.23708"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.36959"
                        y3="-0.37152"
                        z3="-0.23742"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.92712"
                        y3="-1.3193"
                        z3="1.75974"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.53335"
                        y3="3.8311"
                        z3="-0.86784"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.58002"
                        y3="0.04079"
                        z3="-1.18153"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.66921"
                        y3="2.16554"
                        z3="0.51325"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.63351"
                        y3="-2.4092"
                        z3="0.12655"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.60181"
                        y3="-2.3687"
                        z3="1.64148"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.02456"
                        y3="-1.27516"
                        z3="1.71149"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.56946"
                        y3="-0.96987"
                        z3="2.74201"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.55583"
                        y3="3.68777"
                        z3="-0.47296"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.93571"
                        y3="4.31042"
                        z3="-0.07587"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.58384"
                        y3="4.47401"
                        z3="-1.75857"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.36104"
                        y3="0.67887"
                        z3="-0.58171"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.1462"
                        y3="-1.05129"
                        z3="-1.08143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.34909"
                        y3="-0.61689"
                        z3="0.19718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
               </bondArray>
               <formula concise="C12H12BrNO7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.0348999999998</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/C12H12BrNO7/c1-6(15)20-12(21-7(2)16)8-4-9(13)11(19-3)5-10(8)14(17)18/h4-5,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,19,13,14,17,18,10,16,12,15,11,1,9,7,8,5,6,4,2,3/E:(1,2)(6,7)(15,16)(17,18)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:33BrOOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s5s6;;s2s3s10;s9s10;s10;s12;s4s14;s1s13s15;s2s7;s3s8;s4;s17;s18;s11;s13;s14;s20;s20;s20;s21;s21;s21;s19;s19;s19;/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-14249.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=000284983-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">000284983</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000145 0.000041 0.137601 0.029622</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.227842e-05</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">1683.5314364121</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">235</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">547</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">235</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="3.578978"
                                 y3="2.483445"
                                 z3="1.183372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.942328"
                                 y3="-0.298898"
                                 z3="0.8824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.506144"
                                 y3="1.817194"
                                 z3="-0.060564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.395794"
                                 y3="-0.577339"
                                 z3="0.861448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.604813"
                                 y3="-3.548419"
                                 z3="-0.252754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.091616"
                                 y3="-2.229734"
                                 z3="-0.998447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.912664"
                                 y3="-0.016511"
                                 z3="-0.344222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.87922"
                                 y3="1.98287"
                                 z3="-2.370723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.069605"
                                 y3="-2.392106"
                                 z3="-0.45727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.260921"
                                 y3="0.105015"
                                 z3="0.030281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.216214"
                                 y3="0.383428"
                                 z3="-0.197518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.849575"
                                 y3="-1.188015"
                                 z3="-0.067192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.107453"
                                 y3="1.171371"
                                 z3="0.404315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.220123"
                                 y3="-1.399359"
                                 z3="0.188189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.057415"
                                 y3="-0.322731"
                                 z3="0.541144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.479948"
                                 y3="0.970939"
                                 z3="0.647637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.33271"
                                 y3="-0.488137"
                                 z3="0.651299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.964263"
                                 y3="2.485328"
                                 z3="-1.237081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.36959"
                                 y3="-0.371523"
                                 z3="-0.237415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.927119"
                                 y3="-1.319299"
                                 z3="1.759741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.533354"
                                 y3="3.831098"
                                 z3="-0.867837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.580022"
                                 y3="0.040792"
                                 z3="-1.181531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.669213"
                                 y3="2.165539"
                                 z3="0.513253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.633511"
                                 y3="-2.409198"
                                 z3="0.126548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.601806"
                                 y3="-2.368704"
                                 z3="1.641479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.024565"
                                 y3="-1.275157"
                                 z3="1.711492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.569464"
                                 y3="-0.969873"
                                 z3="2.742014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.555833"
                                 y3="3.687765"
                                 z3="-0.472964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.935711"
                                 y3="4.310419"
                                 z3="-0.075872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.583836"
                                 y3="4.474007"
                                 z3="-1.758565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.361041"
                                 y3="0.678865"
                                 z3="-0.581714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.146196"
                                 y3="-1.051287"
                                 z3="-1.08143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.34909"
                                 y3="-0.616885"
                                 z3="0.197184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12BrNO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.0348999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrNO7/c1-6(15)20-12(21-7(2)16)8-4-9(13)11(19-3)5-10(8)14(17)18/h4-5,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,19,13,14,17,18,10,16,12,15,11,1,9,7,8,5,6,4,2,3/E:(1,2)(6,7)(15,16)(17,18)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:33BrOOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s5s6;;s2s3s10;s9s10;s10;s12;s4s14;s1s13s15;s2s7;s3s8;s4;s17;s18;s11;s13;s14;s20;s20;s20;s21;s21;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.190060 0.000000 5.277285 2.357389 0.000000 3.184215 6.344270 6.435586 0.000000 6.876881 4.282043 5.769132 4.943713 0.000000 6.984901 2.826557 4.174815 6.025055 2.274392 0.000000 8.044130 2.338069 3.038795 8.414193 5.735010 3.644815 0.000000 6.532541 3.974073 2.345947 7.508489 6.422723 4.499944 3.498446 0.000000 6.227231 3.197516 4.512047 4.873224 1.290478 1.291384 4.638394 5.157484 0.000000 4.242175 2.396572 2.462180 4.272426 3.680482 2.887679 4.192116 3.724428 2.551455 0.000000 5.413944 1.469365 1.469184 5.791297 4.333429 2.735987 2.729893 2.778599 3.069917 1.520307 0.000000 4.742696 3.080094 3.818473 3.716311 2.380304 2.391785 4.912035 4.775677 1.486724 1.424058 2.598827 0.000000 2.904635 3.419272 2.732049 3.752352 4.791743 4.286159 5.212768 4.156872 3.810226 1.411961 2.526358 2.419819 0.000000 4.232380 4.361071 4.928809 2.421268 2.724356 3.614588 6.309264 5.898484 2.454973 2.475187 3.890438 1.410067 2.809519 0.000000 2.925595 5.011432 5.076160 1.399528 4.129236 4.818865 7.032755 6.177793 3.769105 2.874774 4.394108 2.448131 2.460369 1.408816 0.000000 1.944879 4.606965 4.136016 2.472518 4.975081 5.070500 6.544030 5.397856 4.282598 2.460698 3.836805 2.798246 1.408233 2.428356 1.420701 0.000000 7.542203 1.422104 3.026160 7.731875 5.068207 3.282884 1.244926 4.165468 4.053365 3.694818 2.441244 4.300880 4.746579 5.646127 6.393214 5.992988 0.000000 6.048646 3.499228 1.428450 7.364379 6.631376 4.801070 3.294338 1.242916 5.341731 3.496218 2.461352 4.772816 3.722379 5.884834 6.022004 5.059303 3.778905 0.000000 3.657290 7.397527 7.217858 1.482612 5.726779 6.766040 9.289654 7.914507 5.676349 5.137825 6.629054 4.596321 4.578007 3.340169 2.440223 3.306895 8.748339 7.933872 0.000000 8.434130 2.397987 4.360300 8.404065 5.436683 4.059134 2.474697 5.670886 4.694662 4.749672 3.752219 5.115831 5.778195 6.345453 7.159738 6.894380 1.507580 5.225795 9.555925 0.000000 6.586671 4.524324 2.400554 8.392725 8.042617 6.231320 4.120772 2.470325 6.758123 4.743236 3.751082 6.105468 4.684869 7.146217 7.106069 5.967442 4.647853 1.507084 8.973070 5.947549 0.000000 6.178560 2.122844 2.101816 6.345567 4.303320 2.329667 2.479030 2.296816 3.027345 2.204923 1.103647 2.941880 3.318982 4.288504 4.960401 4.549108 2.590550 2.475173 7.025558 4.001224 3.920927 0.000000 3.002808 3.609691 2.276574 4.640261 5.765434 4.970330 5.146863 3.852946 4.698252 2.155394 2.689972 3.408192 1.091921 3.901216 3.449025 2.173451 4.803794 3.178227 5.393860 5.901194 3.864962 3.527875 0.000000 5.093991 5.095388 5.918965 2.646021 2.357395 3.895432 6.985627 6.774317 2.629591 3.458282 4.766987 2.170542 3.902112 1.092915 2.169085 3.423513 6.289804 6.852401 3.430848 6.848143 8.162511 5.046522 4.993619 0.000000 8.678529 2.759378 4.981013 8.232803 4.761879 3.645487 3.093938 6.164517 4.229013 4.861677 4.080097 4.912064 6.019952 6.078366 7.052799 7.009185 2.142289 5.876162 9.381094 1.105018 6.773168 4.226425 6.330392 6.416840 0.000000 9.403561 3.337763 5.008204 9.484339 6.380900 4.870634 2.654519 6.096918 5.648156 5.715567 4.571516 6.138146 6.730220 7.404146 8.221632 7.905343 2.146109 5.674573 10.613824 1.099393 6.239624 4.686809 6.759680 7.902166 1.795826 0.000000 8.090426 2.560458 4.458641 8.193653 5.748228 4.660261 3.248313 6.141311 5.049850 4.814637 4.001257 5.240909 5.650072 6.342381 7.012713 6.689436 2.158521 5.508927 9.441489 1.102214 6.095398 4.513705 5.724034 6.883983 1.780155 1.809003 0.000000 7.422895 4.509312 2.805412 9.121411 8.349960 6.431586 3.723649 3.052734 7.078762 5.258989 4.058119 6.583730 5.371042 7.725129 7.800483 6.713236 4.330347 2.136077 9.807980 5.494863 1.105410 4.207886 4.597914 8.708637 6.415123 5.617795 5.659493 0.000000 5.944352 4.707880 2.530007 8.053366 8.261167 6.658622 4.764733 3.269100 7.006468 4.745723 3.994212 6.163657 4.398301 7.066983 6.839451 5.583336 5.050398 2.163372 8.678370 6.247312 1.101878 4.424784 3.425377 8.128469 7.094776 6.628299 6.204121 1.780499 0.000000 7.113199 5.492436 3.332159 9.005321 8.763234 6.909750 4.891922 2.660260 7.475134 5.511869 4.586948 6.834292 5.404727 7.833537 7.753778 6.610840 5.566968 2.147245 9.436633 6.909796 1.099671 4.581922 4.590480 8.840411 7.708389 7.145022 7.131795 1.793244 1.810603 0.000000 3.089949 7.512579 6.980374 2.143004 6.371801 7.090162 9.302771 7.571153 6.119285 5.168662 6.595087 4.909511 4.394067 3.844103 2.751490 3.145999 8.857964 7.573169 1.105409 9.784937 8.505287 6.996090 5.042063 4.180573 9.724345 10.813779 9.670544 9.411480 8.166189 8.883082 0.000000 4.481052 7.393909 7.316008 2.136002 5.248479 6.348695 9.147523 7.760467 5.287641 5.141872 6.581791 4.416823 4.843459 3.208581 2.743455 3.766689 8.672447 7.942953 1.106501 9.511526 9.102681 6.815032 5.738847 3.101084 9.256207 10.549640 9.517777 9.927444 8.939376 9.525796 1.813643 0.000000 4.272954 8.325758 8.227750 2.063535 6.464755 7.706810 10.293550 9.003219 6.558327 6.133090 7.641351 5.535409 5.542159 4.202465 3.322643 4.206466 9.693299 8.988475 1.099318 10.418034 9.990827 8.074912 6.332676 4.125882 10.206625 11.492888 10.245900 10.820657 9.643174 10.466103 1.806071 1.808456 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12BrNO7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.39751"
                                 y3="-1.630055"
                                 z3="0.624338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.430869"
                                 y3="0.417804"
                                 z3="1.015635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.847153"
                                 y3="-1.646694"
                                 z3="0.038698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.764006"
                                 y3="1.5016"
                                 z3="0.179773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.489788"
                                 y3="3.938379"
                                 z3="-0.458695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.081784"
                                 y3="2.397203"
                                 z3="-0.971711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.487158"
                                 y3="-0.141897"
                                 z3="0.053877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.484564"
                                 y3="-1.912131"
                                 z3="-2.203336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.892348"
                                 y3="2.718829"
                                 z3="-0.585098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.319369"
                                 y3="0.278474"
                                 z3="-0.109405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.764887"
                                 y3="-0.191228"
                                 z3="-0.143926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.079897"
                                 y3="1.633398"
                                 z3="-0.290261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.698484"
                                 y3="-0.662269"
                                 z3="0.160058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.432753"
                                 y3="2.023645"
                                 z3="-0.214262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.440184"
                                 y3="1.07105"
                                 z3="0.035551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.053143"
                                 y3="-0.282873"
                                 z3="0.223921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.852011"
                                 y3="0.422795"
                                 z3="0.963576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.359912"
                                 y3="-2.3949"
                                 z3="-1.064812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.609514"
                                 y3="1.396202"
                                 z3="-1.033547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.40412"
                                 y3="1.196864"
                                 z3="2.133528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.698768"
                                 y3="-3.79332"
                                 z3="-0.616594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.291391"
                                 y3="0.079302"
                                 z3="-1.0754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.409917"
                                 y3="-1.701406"
                                 z3="0.330982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.700826"
                                 y3="3.076249"
                                 z3="-0.335198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.234945"
                                 y3="2.276156"
                                 z3="1.967476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.483845"
                                 y3="1.012037"
                                 z3="2.226784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.883009"
                                 y3="0.918775"
                                 z3="3.064112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.673031"
                                 y3="-3.772415"
                                 z3="-0.094764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.948865"
                                 y3="-4.174021"
                                 z3="0.095337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.777765"
                                 y3="-4.457905"
                                 z3="-1.489156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.693551"
                                 y3="0.345597"
                                 z3="-1.366859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.195165"
                                 y3="2.022169"
                                 z3="-1.846459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.596018"
                                 y3="1.774474"
                                 z3="-0.72987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12BrNO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.0348999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12BrNO7/c1-6(15)20-12(21-7(2)16)8-4-9(13)11(19-3)5-10(8)14(17)18/h4-5,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,19,13,14,17,18,10,16,12,15,11,1,9,7,8,5,6,4,2,3/E:(1,2)(6,7)(15,16)(17,18)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:33BrOOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;s5s6;;s2s3s10;s9s10;s10;s12;s4s14;s1s13s15;s2s7;s3s8;s4;s17;s18;s11;s13;s14;s20;s20;s20;s21;s21;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3303785 0.1555918 0.1195079</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= 11175 NPrTT= 57415 LenC2= 9789 LenP2D= 31068.</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= 235 RedAO= T EigKep= 3.38D-04 NBF= 235</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235</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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33.</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">-1057.27640552596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.33928872713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062883201169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1054.75157896832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.587709758814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.44227178329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.690692814975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.40916428441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033107498882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.71339558403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304231299616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.71801338284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004617798816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.78033130728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062317924442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82341705074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043085743458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82475892513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001341874392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82504595164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287026508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82512329771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077346065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513628445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012986739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513741417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001129722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513756836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513771220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513779743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513783155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513783416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513783482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513783493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.82513783489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1057.82513783</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044395453357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.838905410007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.053153382403e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=391249820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      187495 IEndB=      187495 NGot=   402653184 MDV=    17975375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    17975375 LenY=    17919709</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27730 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652615 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=391072430.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.62D+02 9.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.91D+02 4.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.65D+00 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.71D-03 3.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.50D-07 6.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.57D-11 4.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.13D-15 8.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 498 with 102 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 190.81 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">250.365 14.383 206.096 -7.528 -6.483 115.963</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">458.306 18.325 418.788 -61.731 -16.954 217.596</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">PT2749.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T06:55:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.82317 -18.82158 -18.81393 -18.81302 -18.80752 -18.78018 -18.77793 -14.22538 -10.04934 -10.04552 -10.03709 -10.00860 -9.99941 -9.99928 -9.97362 -9.96595 -9.95503 -9.95474 -9.92013 -9.91702 -1.12402 -1.04044 -1.01344 -0.98737 -0.96814 -0.96223 -0.93794 -0.84415 -0.79531 -0.75099 -0.74146 -0.71315 -0.69903 -0.66863 -0.65839 -0.62894 -0.59596 -0.55634 -0.54964 -0.53248 -0.50666 -0.49066 -0.48131 -0.47477 -0.46556 -0.45432 -0.44969 -0.44075 -0.43472 -0.43040 -0.42309 -0.42027 -0.41843 -0.41030 -0.40528 -0.38611 -0.37827 -0.37593 -0.37086 -0.36827 -0.35248 -0.34449 -0.33811 -0.32818 -0.31916 -0.31151 -0.29076 -0.28427 -0.27929 -0.27514 -0.27021 -0.26648 -0.25446 -0.25098 -0.24783 -0.24514 -0.24052</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.15201 -0.08518 -0.07186 -0.06974 -0.06285 -0.06103 0.01503 0.02527 0.03689 0.04059 0.04265 0.04805 0.05790 0.08026 0.09133 0.09874 0.10460 0.11346 0.12265 0.12421 0.12477 0.13243 0.14161 0.14408 0.14686 0.15103 0.15884 0.16139 0.16303 0.16816 0.17178 0.17358 0.18504 0.19382 0.20343 0.20895 0.22458 0.22683 0.23757 0.24069 0.24644 0.25096 0.25593 0.26060 0.26446 0.27103 0.28154 0.28931 0.29624 0.30357 0.31503 0.32613 0.32876 0.33652 0.34995 0.35611 0.36345 0.37020 0.37158 0.38057 0.38334 0.39506 0.39797 0.40843 0.41321 0.41834 0.43729 0.45361 0.46265 0.46881 0.48280 0.49089 0.50079 0.50463 0.51802 0.52826 0.55447 0.55634 0.56027 0.58103 0.58990 0.59844 0.62523 0.62960 0.63777 0.64960 0.66642 0.69055 0.70187 0.70655 0.71355 0.75184 0.76288 0.78382 0.80684 0.81748 0.82660 0.83937 0.84780 0.85705 0.86170 0.86867 0.87526 0.88267 0.89227 0.91313 0.93413 0.96081 0.97428 0.98113 1.01135 1.02339 1.02547 1.04859 1.05282 1.05967 1.06727 1.07047 1.08089 1.09602 1.10534 1.12976 1.15677 1.18949 1.25129 1.27803 1.29574 1.32256 1.36296 1.39292 1.55931 1.62014 1.64066 1.67749 1.70866 1.76692 1.81486 7.89366 22.26280 22.34895 22.37205 22.47646 22.50039 22.55160 22.56918 22.59401 22.60266 22.65258 22.65502 22.75218 31.33014 41.44188 41.48930 41.50179 41.51020 41.52514 41.53965 41.55751</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.068220 -0.247540 -0.284358 -0.277982 -0.195123 -0.194091 -0.221194 -0.208373 0.020064 0.325490 -0.081494 0.249140 -0.271327 -0.494731 0.513655 -0.466888 0.338067 0.302595 -0.514990 -0.758309 -0.750215 0.311269 0.290450 0.308744 0.262820 0.248211 0.252087 0.265359 0.247603 0.249522 0.237104 0.228560 0.247654</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br O O O O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.068220 -0.247540 -0.284358 -0.277982 -0.195123 -0.194091 -0.221194 -0.208373 0.020064 0.325490 0.229775 0.249140 0.019123 -0.185986 0.513655 -0.466888 0.338067 0.302595 0.198327 0.004808 0.012269</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25450567e+00 -1.03298643e+00 6.06158838e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.50364820e+02 1.43829897e+01 2.06096462e+02 -7.52791304e+00 -6.48291651e+00 1.15962719e+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">-18.5840 -2.7771 -0.0003 0.0007 0.0009 4.1487 9.1795 18.1558 28.0099</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">-15.0299 17.8769 27.9332 46.8956 50.8198 58.1422 60.8779 63.8566 84.6709 87.5226 90.9238 124.2413 133.7723 145.5742 172.9821 194.3073 209.1399 220.4880 231.9754 244.6057 273.5485 284.0702 339.3637 367.1568 393.3644 446.6021 460.1560 489.0696 493.2561 539.2760 551.4984 572.0613 587.9998 602.9974 630.1541 644.4327 674.8767 717.1356 733.2437 739.8196 803.7049 829.7436 874.0819 893.7260 907.9920 929.1326 938.5363 964.7830 985.5992 986.6128 1005.7207 1041.2504 1042.5326 1069.8235 1105.9721 1148.0600 1162.6010 1171.9970 1186.7540 1205.1494 1234.1825 1239.5549 1302.5125 1320.0862 1334.2263 1374.3020 1384.1257 1384.9682 1393.5324 1430.5720 1451.0509 1452.2565 1452.6505 1453.3005 1460.3985 1467.3538 1470.8637 1543.7838 1602.9500 1673.0393 1686.4024 2972.7896 3007.2980 3008.2990 3061.4966 3068.6640 3098.9865 3099.2306 3135.5858 3143.5616 3144.6762 3184.1865 3187.3879</array>
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