<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071530</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-6.5645"
                        y3="0.8878"
                        z3="-0.4071"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4302"
                        y3="-0.5948"
                        z3="-0.0174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.8774"
                        y3="-2.1143"
                        z3="-0.9427"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.9468"
                        y3="-0.3259"
                        z3="-0.4985"/>
                  <atom elementType="N" id="a5" x3="3.7496" y3="0.3530" z3="0.0640"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4522"
                        y3="-0.2158"
                        z3="-0.3759"/>
                  <atom elementType="C" id="a7" x3="3.5534" y3="1.3066" z3="1.2509"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.4147"
                        y3="1.1395"
                        z3="-1.0743"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8098"
                        y3="-0.9532"
                        z3="0.7933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.7132"
                        y3="-0.7595"
                        z3="0.5010"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4842"
                        y3="-1.6072"
                        z3="0.3939"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6060"
                        y3="2.4154"
                        z3="0.8478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.6937"
                        y3="0.2035"
                        z3="-2.2300"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1246"
                        y3="-2.3768"
                        z3="1.5585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6685"
                        y3="-1.0244"
                        z3="-0.4200"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6920"
                        y3="-0.0152"
                        z3="-0.1439"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5817"
                        y3="1.2051"
                        z3="0.4202"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.8990"
                        y3="1.7226"
                        z3="0.4247"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.6921"
                        y3="0.7536"
                        z3="-0.1446"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8164"
                        y3="0.5657"
                        z3="-0.8022"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6376"
                        y3="-0.9499"
                        z3="-1.1669"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.5389"
                        y3="1.7227"
                        z3="1.4941"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.2154"
                        y3="0.7542"
                        z3="2.1315"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.3358"
                        y3="1.5918"
                        z3="-0.6911"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.7330"
                        y3="1.9189"
                        z3="-1.4221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.5727"
                        y3="-0.2656"
                        z3="1.6104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4602"
                        y3="-1.7399"
                        z3="1.1869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6345"
                        y3="-1.6069"
                        z3="-0.1855"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7307"
                        y3="-0.3558"
                        z3="0.5121"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.4581"
                        y3="-1.0789"
                        z3="1.5158"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6672"
                        y3="-2.2912"
                        z3="-0.4447"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.5990"
                        y3="2.0730"
                        z3="0.5995"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.9804"
                        y3="3.0583"
                        z3="0.0489"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4801"
                        y3="3.0797"
                        z3="1.7123"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.7881"
                        y3="-0.1877"
                        z3="-2.7004"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.3571"
                        y3="-0.6272"
                        z3="-1.9781"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.2105"
                        y3="0.7701"
                        z3="-3.0144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.0099"
                        y3="-2.9483"
                        z3="1.2646"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.4383"
                        y3="-1.6952"
                        z3="2.3573"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.5950"
                        y3="-3.0893"
                        z3="1.9754"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.6892"
                        y3="1.6895"
                        z3="0.7899"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.2209"
                        y3="2.6844"
                        z3="0.7988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <formula concise="C 14 H 23 Br 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.0586999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,17,18,9,6,11,16,19,15,1,5,3,2,4/E:(1,2)(5,6)/CRV:7.3,8.3,12.3,13.3,14.3,16.4,17.1/rA:42BrOO1ON4CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s2s9;s7;s8;s11;s2s3;s4s15;s16;s17;s1s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/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-28651.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=000071530.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000071530</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">78.9183361 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 11 15 15 16 19 6 7 8 10 9 20 21 12 22 23 13 24 25 11 26 27 28 29 30 14 31 32 33 34 35 36 37 38 39 40 16 17 18 41 19 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8955 1.4249 1.3711 1.2267 1.3404 1.3587 1.4833 1.5351 1.5351 1.5353 1.5243 1.0939 1.095 1.5131 1.097 1.0931 1.5131 1.0954 1.0923 1.5312 1.0939 1.094 1.0934 1.0947 1.094 1.5229 1.0975 1.0922 1.0917 1.0975 1.0929 1.0925 1.097 1.094 1.0959 1.0951 1.4636 1.3489 1.4153 1.0807 1.3755 1.081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">11 16 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 12 12 22 5 5 5 13 13 24 6 6 6 11 11 26 5 5 5 28 28 29 2 2 2 9 9 14 7 7 7 32 32 33 8 8 8 35 35 36 11 11 11 38 38 39 2 2 3 4 4 15 16 16 18 17 17 19 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">15 19 7 8 10 8 10 10 9 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 9 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 16 16 15 17 17 18 41 41 19 42 42 4 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.2129 105.0956 110.8367 110.8241 110.8245 108.0843 108.0755 108.0819 109.0651 110.4857 108.8578 113.551 107.5259 107.2082 109.2236 106.9898 110.3935 110.0953 113.0375 106.9096 109.2265 108.4495 109.3462 111.5659 108.2558 109.9717 111.8026 111.113 111.9188 106.002 107.5417 108.1873 109.7365 108.6042 109.2216 111.0427 109.8363 108.3598 109.1111 108.8604 109.2234 111.2518 108.7322 109.6346 114.0865 114.3165 107.79 109.5394 105.2516 105.0305 113.4143 113.9662 108.2703 109.2826 105.5145 105.7549 112.4619 110.9482 110.9301 106.8031 107.1065 108.3761 123.8689 111.1068 125.0242 116.4155 113.3824 130.202 104.8333 128.0319 127.1348 106.1262 127.1257 126.7481 124.1975 125.2401 110.5624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">15 15 15 11 11 19 19 16 16 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 9 9 9 31 31 31 2 2 3 3 4 4 15 15 16 16 41 41 17 17 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">11 11 11 15 15 16 16 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">9 14 31 3 16 15 17 1 18 9 20 21 9 20 21 9 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 28 29 30 28 29 30 28 29 30 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 14 31 2 14 31 2 14 31 38 39 40 38 39 40 38 39 40 4 17 4 17 18 41 18 41 19 42 19 42 1 4 1 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">179.4442 -58.9723 60.7086 -29.9926 150.0437 -179.9428 0.006 179.9883 -0.005 -58.4198 67.0596 -175.4671 -178.4271 -52.9478 64.5256 61.5767 -172.944 -55.4707 -58.3727 -177.5174 66.5024 63.257 -55.8876 -171.8678 -179.9972 60.8582 -55.1221 -61.6189 176.5966 56.6797 176.7436 54.9591 -64.9578 60.002 -61.7825 178.3006 40.7597 162.3119 -79.6968 162.3917 -76.0561 41.9352 -80.8609 40.6913 158.6825 -178.086 63.702 -57.3639 58.2331 -59.9788 178.9553 -60.1967 -178.4086 60.5255 63.3209 -63.8374 179.8121 -179.4796 53.3621 -62.9884 -59.9986 172.8431 56.4926 65.8792 -60.0161 -177.3821 -174.2375 59.8671 -57.4988 -53.0992 -178.9945 63.6395 -61.6728 178.2054 57.369 59.5467 -60.5751 178.5885 175.09 54.9682 -65.8682 66.4644 -53.0886 -173.6079 -173.2655 67.1815 -53.3378 -52.9606 -172.5136 66.9671 179.9029 -0.0356 -0.0603 -179.9988 -0.0046 -179.9887 179.9354 -0.0487 0.0013 -179.9907 179.9856 -0.0064 -179.9909 0.0023 0.0012 179.9943</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12720 NPrTT= 62934 LenC2= 11293 LenP2D= 35458.</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= 237 RedAO= T EigKep= 1.51D-03 NBF= 237</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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 31 out of a maximum of 235</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="120">0.00230 0.00234 0.00359 0.00388 0.00449 0.00496 0.00559 0.00635 0.00829 0.01054 0.01111 0.01873 0.02076 0.02287 0.02347 0.02436 0.02516 0.02965 0.03499 0.03688 0.03786 0.04040 0.04211 0.04791 0.04830 0.04903 0.05033 0.05156 0.05203 0.05252 0.05456 0.05565 0.05624 0.05695 0.05724 0.05855 0.06003 0.06018 0.06150 0.06855 0.08177 0.08436 0.08910 0.08928 0.09139 0.12132 0.12475 0.12586 0.12859 0.15074 0.15538 0.15824 0.15879 0.15941 0.15971 0.15991 0.16003 0.16014 0.16040 0.16078 0.16088 0.16208 0.16253 0.16647 0.16859 0.18051 0.18608 0.19933 0.21220 0.22269 0.23228 0.24567 0.24941 0.25165 0.25533 0.26068 0.26618 0.27607 0.28704 0.29262 0.29720 0.30129 0.30692 0.30933 0.31888 0.33588 0.33683 0.33956 0.33981 0.34032 0.34069 0.34159 0.34232 0.34246 0.34284 0.34314 0.34375 0.34430 0.34447 0.34485 0.34538 0.34608 0.34650 0.34712 0.34738 0.35637 0.35764 0.35891 0.36245 0.37242 0.38555 0.40902 0.41810 0.45845 0.48655 0.50499 0.53843 0.55452 0.59059 0.86981</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84249763D-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">0.00064966 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">3.57997 2.83785 2.67888 2.37847 2.68197 2.63691 2.92272 2.93497 2.94148 2.88365 2.90763 2.08218 2.07914 2.89633 2.08741 2.08369 2.89776 2.08796 2.08186 2.93284 2.08959 2.09174 2.07632 2.08105 2.07785 2.89054 2.09201 2.08430 2.08204 2.08682 2.08326 2.08306 2.08733 2.08263 2.08595 2.08810 2.74834 2.63856 2.71262 2.05513 2.63271 2.05361 2.03393 1.84478 1.95286 1.89741 1.92406 1.90311 1.87647 1.90951 2.01892 1.85494 1.86297 1.92582 1.92343 1.87071 2.01696 1.84372 1.84811 1.93569 1.92968 1.88241 2.01551 1.84252 1.84899 1.93673 1.92164 1.89235 1.93837 1.94569 1.94640 1.89313 1.85483 1.88184 1.91273 1.90238 1.91047 1.91764 1.91278 1.90777 1.91769 1.84993 1.87362 1.96304 1.91149 1.94506 1.96988 1.97585 1.87767 1.90288 1.86711 1.86409 1.97405 1.97593 1.87261 1.90862 1.86273 1.86262 1.92468 1.93980 1.92830 1.88916 1.88530 1.89519 2.14927 1.91733 2.21654 2.03934 1.91004 2.33353 1.87647 2.18979 2.21684 1.85288 2.22878 2.20151 2.04061 2.30196 1.94061 1.68061 -2.47734 -0.39677 -0.21823 2.93266 3.11844 -0.00135 -3.13894 0.00066 -0.91603 1.22783 -3.06294 -3.01890 -0.87504 1.11737 1.17125 -2.96807 -0.97566 -1.03406 3.10234 1.10832 1.06549 -1.08130 -3.07531 3.13409 0.98730 -1.00671 -1.08450 3.05240 1.04731 3.06534 0.91906 -1.08603 1.01755 -1.12873 -3.13382 0.87436 2.97354 -1.22385 3.00736 -1.17664 0.90915 -1.21135 0.88783 2.97363 -2.92192 1.24791 -0.85657 1.25533 -0.85803 -2.96251 -0.80723 -2.92059 1.25812 1.02629 -1.14589 3.08191 3.12366 0.95149 -1.10389 -1.07223 3.03878 0.98340 1.08843 -1.09502 3.13783 -3.09921 1.00052 -1.04981 -1.00406 3.09567 1.04534 -1.03609 -3.09233 1.01790 1.10788 -0.94836 -3.12131 3.12721 1.07096 -1.10199 1.04312 -1.05201 3.12606 3.13902 1.04389 -1.06122 -0.98982 -3.08496 1.09311 3.04072 -0.12931 -0.09113 3.02202 0.00153 3.13031 -3.11316 0.01563 -0.00108 3.13375 -3.12961 0.00522 3.13946 0.00025 0.00449 -3.13472</array>
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                     </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">0.000025 0.000005 0.003210 0.000650</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">-4.698682e-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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 11 15 15 16 19 6 7 8 10 9 20 21 12 22 23 13 24 25 11 26 27 28 29 30 14 31 32 33 34 35 36 37 38 39 40 16 17 18 41 19 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8944 1.5017 1.4176 1.2586 1.4192 1.3954 1.5466 1.5531 1.5566 1.526 1.5386 1.1018 1.1002 1.5327 1.1046 1.1026 1.5334 1.1049 1.1017 1.552 1.1058 1.1069 1.0987 1.1012 1.0996 1.5296 1.107 1.103 1.1018 1.1043 1.1024 1.1023 1.1046 1.1021 1.1038 1.105 1.4544 1.3963 1.4355 1.0875 1.3932 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">11 16 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 12 12 22 5 5 5 13 13 24 6 6 6 11 11 26 5 5 5 28 28 29 2 2 2 9 9 14 7 7 7 32 32 33 8 8 8 35 35 36 11 11 11 38 38 39 2 2 3 4 4 15 16 16 18 17 17 19 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">15 19 7 8 10 8 10 10 9 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 9 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 16 16 15 17 17 18 41 41 19 42 42 4 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.5358 105.6982 111.8908 108.7139 110.2406 109.0401 107.5141 109.4068 115.6754 106.2803 106.7404 110.3416 110.2046 107.1835 115.5633 105.6373 105.8889 110.907 110.5625 107.854 115.48 105.5685 105.9392 110.9665 110.1021 108.4238 111.0605 111.48 111.5203 108.4686 106.2741 107.8216 109.5912 108.9984 109.4617 109.8724 109.5941 109.3072 109.8756 105.993 107.3507 112.4742 109.5202 111.4438 112.8656 113.2079 107.5825 109.0269 106.9775 106.8043 113.1047 113.2122 107.2928 109.3561 106.7266 106.7201 110.2761 111.1421 110.4833 108.2408 108.0199 108.5862 123.1443 109.8549 126.9983 116.8453 109.4372 133.7017 107.5137 125.4659 127.0158 106.162 127.6994 126.1373 116.9184 131.8926 111.1889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">15 15 15 11 11 19 19 16 16 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 9 9 9 31 31 31 2 2 3 3 4 4 15 15 16 16 41 41 17 17 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">11 11 11 15 15 16 16 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">9 14 31 3 16 15 17 1 18 9 20 21 9 20 21 9 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 28 29 30 28 29 30 28 29 30 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 14 31 2 14 31 2 14 31 38 39 40 38 39 40 38 39 40 4 17 4 17 18 41 18 41 19 42 19 42 1 4 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">96.2919 -141.9414 -22.7331 -12.5034 168.0291 178.6734 -0.0776 -179.8479 0.038 -52.4849 70.3493 -175.4937 -172.9703 -50.1361 64.0209 67.1079 -170.0579 -55.901 -59.247 177.751 63.5023 61.0482 -61.9538 -176.2025 179.5702 56.5682 -57.6805 -62.1374 174.8896 60.0065 175.6312 52.6582 -62.2249 58.3013 -64.6717 -179.5548 50.097 170.3712 -70.1215 172.3091 -67.4166 52.0906 -69.4054 50.8689 170.3762 -167.4136 71.5002 -49.0778 71.925 -49.1613 -169.7393 -46.251 -167.3372 72.0848 58.8018 -65.6547 176.5807 178.9726 54.5161 -63.2485 -61.4345 174.109 56.3444 62.3624 -62.7402 179.7843 -177.5716 57.3258 -60.1497 -57.5285 177.3688 59.8933 -59.3636 -177.1777 58.3213 63.477 -54.3371 -178.8381 179.1759 61.3618 -63.1392 59.7665 -60.2756 179.1101 179.8528 59.8107 -60.8036 -56.7128 -176.7549 62.6308 174.2203 -7.4091 -5.2215 173.1492 0.0875 179.3538 -178.3709 0.8953 -0.0621 179.5505 -179.3137 0.2989 179.8776 0.0143 0.2571</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-6.5645"
                                 y3="0.8878"
                                 z3="-0.4071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.4302"
                                 y3="-0.5948"
                                 z3="-0.0174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.8774"
                                 y3="-2.1143"
                                 z3="-0.9427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.9468"
                                 y3="-0.3259"
                                 z3="-0.4985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="3.7496" y3="0.3530" z3="0.0640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.4522"
                                 y3="-0.2158"
                                 z3="-0.3759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.5534" y3="1.3066" z3="1.2509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.4147"
                                 y3="1.1395"
                                 z3="-1.0743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8098"
                                 y3="-0.9532"
                                 z3="0.7933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.7132"
                                 y3="-0.7595"
                                 z3="0.5010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.4842"
                                 y3="-1.6072"
                                 z3="0.3939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6060"
                                 y3="2.4154"
                                 z3="0.8478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.6937"
                                 y3="0.2035"
                                 z3="-2.2300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.1246"
                                 y3="-2.3768"
                                 z3="1.5585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.6685"
                                 y3="-1.0244"
                                 z3="-0.4200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6920"
                                 y3="-0.0152"
                                 z3="-0.1439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.5817"
                                 y3="1.2051"
                                 z3="0.4202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.8990"
                                 y3="1.7226"
                                 z3="0.4247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.6921"
                                 y3="0.7536"
                                 z3="-0.1446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.8164"
                                 y3="0.5657"
                                 z3="-0.8022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6376"
                                 y3="-0.9499"
                                 z3="-1.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.5389"
                                 y3="1.7227"
                                 z3="1.4941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2154"
                                 y3="0.7542"
                                 z3="2.1315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.3358"
                                 y3="1.5918"
                                 z3="-0.6911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.7330"
                                 y3="1.9189"
                                 z3="-1.4221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.5727"
                                 y3="-0.2656"
                                 z3="1.6104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.4602"
                                 y3="-1.7399"
                                 z3="1.1869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6345"
                                 y3="-1.6069"
                                 z3="-0.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.7307"
                                 y3="-0.3558"
                                 z3="0.5121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.4581"
                                 y3="-1.0789"
                                 z3="1.5158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6672"
                                 y3="-2.2912"
                                 z3="-0.4447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.5990"
                                 y3="2.0730"
                                 z3="0.5995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.9804"
                                 y3="3.0583"
                                 z3="0.0489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.4801"
                                 y3="3.0797"
                                 z3="1.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.7881"
                                 y3="-0.1877"
                                 z3="-2.7004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.3571"
                                 y3="-0.6272"
                                 z3="-1.9781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.2105"
                                 y3="0.7701"
                                 z3="-3.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.0099"
                                 y3="-2.9483"
                                 z3="1.2646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.4383"
                                 y3="-1.6952"
                                 z3="2.3573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.5950"
                                 y3="-3.0893"
                                 z3="1.9754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.6892"
                                 y3="1.6895"
                                 z3="0.7899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.2209"
                                 y3="2.6844"
                                 z3="0.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.0586999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,17,18,9,6,11,16,19,15,1,5,3,2,4/E:(1,2)(5,6)/CRV:7.3,8.3,12.3,13.3,14.3,16.4,17.1/rA:42BrOO1ON4CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s2s9;s7;s8;s11;s2s3;s4s15;s16;s17;s1s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.322943 0.000000 5.591813 2.293349 0.000000 2.886828 3.559528 2.770939 0.000000 10.338695 4.286686 6.226086 7.746734 0.000000 9.084040 2.929231 4.761407 6.401121 1.483338 0.000000 10.261396 4.592709 6.782922 7.872640 1.535115 2.485321 0.000000 11.002333 5.253369 7.084847 8.508444 1.535144 2.485157 2.485219 0.000000 8.657895 2.409001 4.237605 5.933017 2.449665 1.524292 2.890715 3.827901 0.000000 11.433493 5.172082 6.881552 8.728265 1.535301 2.485294 2.485207 2.485332 2.924498 0.000000 7.520026 1.424868 2.760580 4.698071 3.822833 2.530140 4.317947 5.014858 1.531160 4.314453 0.000000 9.381173 4.362154 6.620041 7.229553 2.485087 2.905909 1.513107 2.931516 3.461845 3.826297 4.570489 0.000000 11.425336 5.638017 7.085809 8.828171 2.485178 2.939017 3.825412 1.513136 4.335340 2.895878 5.280471 4.327106 0.000000 7.482881 2.398411 3.065488 4.800693 4.969383 3.879655 5.214378 6.316743 2.520728 5.209441 1.522897 5.561156 6.650315 0.000000 5.256186 1.371142 1.226677 2.384264 5.611354 4.199518 5.957660 6.489676 3.684527 6.453256 2.374070 5.631242 6.727661 2.850803 0.000000 3.985090 2.338307 2.389116 1.340447 6.455463 5.153335 6.534343 7.259763 4.693015 7.470399 3.593319 5.912706 7.677774 3.881606 1.463649 0.000000 4.080172 2.839029 3.656768 2.247547 6.398305 5.290830 6.191915 7.154540 4.907416 7.555246 4.160465 5.344146 7.807574 4.490331 2.551576 1.348891 0.000000 2.914391 4.195041 4.547356 2.247429 7.778624 6.688505 7.509589 8.467858 6.315550 8.963070 5.504631 6.555457 9.120833 5.686535 3.637947 2.190914 1.415311 0.000000 1.895468 4.471930 4.096871 1.358690 8.453774 7.213478 8.381020 9.162263 6.787306 9.548086 5.714669 7.550411 9.630407 5.793273 3.518421 2.142768 2.230838 1.375526 0.000000 8.396388 2.647618 4.565775 5.839663 2.129039 1.093945 2.789502 2.674780 2.202889 3.441792 2.815476 2.601415 3.232438 4.242487 3.849548 4.593090 4.609379 5.958985 6.544335 0.000000 9.414514 3.295276 4.668117 6.647590 2.109314 1.094969 3.431652 2.744495 2.127827 2.669505 2.739575 3.922405 2.586128 4.134440 4.371030 5.506798 5.865493 7.238963 7.594176 1.761936 0.000000 11.295889 5.687477 7.863172 8.954011 2.131727 3.407198 1.097040 2.636707 3.885814 2.679169 5.360902 2.152589 4.025028 6.209531 7.052812 7.615068 7.219703 8.505397 9.425277 3.744816 4.223583 0.000000 10.104889 4.441618 6.604212 7.705882 2.172760 2.794714 1.093090 3.444406 2.584899 2.682018 4.006859 2.186056 4.638030 4.613793 5.790168 6.377052 6.061207 7.380085 8.228559 3.255661 3.757293 1.759524 0.000000 11.924488 6.203374 8.113491 9.480577 2.149612 3.417882 2.651349 1.095373 4.594904 2.708753 5.911755 3.240114 2.169766 7.115227 7.481859 8.205331 8.004457 9.302884 10.077699 3.667615 3.737233 2.329653 3.628325 0.000000 10.398649 5.062026 6.926263 8.054284 2.158891 2.700357 2.748108 1.092311 4.105564 3.439903 5.126981 2.582458 2.125616 6.497545 6.232449 6.830458 6.616571 7.854720 8.600712 2.426681 3.081403 3.031863 3.775250 1.791737 0.000000 8.462545 2.601867 4.673243 5.908974 2.740969 2.172876 2.554256 4.154381 1.093921 3.367112 2.112959 2.972714 4.970852 2.709370 3.899190 4.618218 4.564929 5.941239 6.585326 2.563413 3.052159 3.572843 2.002499 4.786205 4.316827 0.000000 9.533669 3.334067 4.846663 6.774188 2.702533 2.182954 3.237336 4.150186 1.094001 2.551010 2.133315 4.171662 4.521121 2.687921 4.487787 5.593817 5.889109 7.280747 7.690633 3.112361 2.489166 4.050304 2.771846 4.784996 4.670516 1.772165 0.000000 11.475637 5.167571 6.575382 8.682030 2.164834 2.594965 3.423522 2.894994 3.060115 1.093418 4.190548 4.621841 2.731489 5.126726 6.334201 7.497522 7.768382 9.180334 9.620764 3.611398 2.320001 3.730473 3.599601 3.313478 3.843585 3.794596 2.574636 0.000000 12.392071 6.188229 7.943044 9.730170 2.151267 3.399516 2.837258 2.546457 3.976106 1.094716 5.394973 4.189987 2.984510 6.282032 7.487590 8.455071 8.458182 9.851828 10.502228 4.230637 3.569210 2.589377 3.190813 2.323098 3.592519 4.301554 3.614866 1.803760 0.000000 11.360597 5.145924 6.874215 8.675642 2.158711 2.889136 2.565008 3.410542 2.747963 1.094034 4.162889 4.010814 3.966242 4.763140 6.425381 7.416872 7.481696 8.881443 9.478457 3.880259 3.244648 2.802849 2.298618 3.573990 4.259558 2.999323 2.129953 1.790062 1.774767 0.000000 7.899680 2.065102 2.598901 5.015406 4.092891 2.738292 4.914201 5.119556 2.151377 4.428382 1.097540 5.251817 5.061969 2.155710 2.657233 4.068769 4.850517 6.141387 6.171140 3.100056 2.490609 5.904270 4.733349 6.077354 5.298998 3.024305 2.486141 4.034219 5.504568 4.436683 0.000000 8.310275 3.408134 5.656608 6.141354 2.805395 2.630202 2.198038 3.406053 3.039717 4.210819 3.850834 1.092218 4.591108 4.867360 4.616256 4.829690 4.273599 5.511927 6.470892 2.069778 3.651956 3.092900 2.588244 3.982572 2.943564 2.547874 3.952836 4.834475 4.793501 4.352991 4.583104 0.000000 9.799190 4.998172 7.165004 7.729072 2.812569 3.343528 2.200360 2.645862 4.244593 4.216940 5.302540 1.091667 4.034683 6.438962 6.204883 6.454432 5.874451 7.017939 8.013510 2.879639 4.202541 2.510250 3.114695 2.871608 2.007107 3.932965 4.958667 4.955308 4.408490 4.631611 5.849076 1.783884 0.000000 9.544688 4.996365 7.281103 7.602025 3.429784 3.901497 2.123381 3.907965 4.190244 4.603633 5.262017 1.097500 5.358571 6.048265 6.212988 6.306703 5.550267 6.647748 7.765261 3.617099 4.955025 2.475423 2.474741 4.018109 3.569549 3.467678 4.848194 5.496117 4.879502 4.609235 6.065132 1.740145 1.737141 0.000000 10.657967 5.015802 6.236921 8.043391 2.817046 2.681179 4.230932 2.190500 4.087249 3.381084 4.743989 4.556667 1.092898 6.183818 5.972836 6.968296 7.228581 8.515104 8.906849 2.838728 2.063061 4.669814 4.956049 3.098271 2.464721 4.847377 4.391326 3.009193 3.757939 4.361133 4.387814 4.559853 4.329844 5.644350 0.000000 12.119728 6.110502 7.457983 9.425633 2.777593 3.342864 4.173650 2.196862 4.513344 2.564770 5.507444 4.981132 1.092527 6.754086 7.207253 8.278094 8.493157 9.847355 10.307995 3.916926 2.856197 4.271727 4.835696 2.565304 3.070743 5.227788 4.432534 2.166882 2.532653 3.635873 5.207242 5.297020 4.831184 5.969698 1.782313 0.000000 12.060783 6.531650 7.927801 9.559661 3.432892 3.942322 4.607233 2.129259 5.388237 3.865879 6.293328 4.940346 1.096996 7.699200 7.567812 8.444286 8.526669 9.783540 10.310068 4.056541 3.604368 4.656723 5.519145 2.467512 2.457268 5.974532 5.613838 3.739596 3.738243 4.950517 6.051156 5.272642 4.426399 5.927143 1.743330 1.745811 0.000000 6.954410 2.741995 2.514018 4.314033 5.915477 4.705734 6.239236 7.183791 3.486152 6.174772 2.188379 6.482109 7.394398 1.093959 2.640648 3.662842 4.520431 5.556045 5.408189 4.960628 4.817681 7.256727 5.684468 8.043953 7.307742 3.739823 3.675304 5.980083 7.261061 5.784184 2.483174 5.697558 7.312979 6.979779 6.809034 7.512742 8.416039 0.000000 7.200286 2.617278 3.624452 4.726537 5.195465 4.244290 5.115525 6.585060 2.837360 5.555118 2.171103 5.333234 7.140435 1.095932 3.110749 3.762654 4.093685 5.233808 5.509169 4.491969 4.736731 6.099154 4.404551 7.310085 6.689195 2.577933 3.126202 5.675115 6.576877 5.006264 3.070594 4.630311 6.293805 5.633183 6.761312 7.315940 8.175684 1.758118 0.000000 8.529482 3.353329 3.946985 5.863830 5.045233 4.151482 5.347987 6.463244 2.726907 4.955945 2.170262 5.968025 6.732552 1.095119 3.889111 4.974524 5.563447 6.764251 6.871369 4.750358 4.315472 6.240300 4.654391 7.176218 6.817046 3.010383 2.433430 4.815035 5.999057 4.379096 2.549325 5.436033 6.869827 6.455957 6.362254 6.661058 7.816387 1.760915 1.776815 0.000000 5.083708 2.730355 4.184043 3.289159 5.647452 4.705364 5.276740 6.405883 4.384846 6.860888 3.968465 4.356492 7.215913 4.424197 2.971454 2.187143 1.080684 2.240018 3.281251 4.010853 5.432927 6.267873 5.170085 7.180079 5.860531 3.890453 5.397769 7.197697 7.701645 6.780875 4.787779 3.315959 4.922180 4.490717 6.760687 7.917024 7.932456 4.711261 3.934169 5.427698 0.000000 3.189738 5.078262 5.617147 3.289381 8.336920 7.370301 7.908380 8.970441 7.042834 9.579524 6.381202 6.832373 9.736457 6.555346 4.664270 3.242539 2.240233 1.081032 2.200005 6.595535 8.006943 8.839819 7.797456 9.733658 8.293546 6.551870 8.022602 9.889500 10.409580 9.486915 7.084942 5.855320 7.249888 6.774522 9.199861 10.507900 10.351635 6.500369 5.993153 7.610052 2.720186 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6980206 0.0884786 0.0845855</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.10523 -10.10414 -10.09980 -10.09541 -10.09352 -10.07967 -10.06022 -10.04592 -10.03857 -10.03648 -10.01200 -10.00591 -9.98915 -1.17227 -1.13184 -1.09441 -1.04701 -0.88943 -0.87655 -0.86925 -0.85849 -0.85324 -0.82948 -0.79616 -0.78459 -0.74801 -0.73532 -0.71213 -0.68334 -0.66766 -0.64965 -0.63264 -0.62067 -0.61389 -0.60884 -0.60151 -0.58133 -0.57029 -0.54532 -0.53827 -0.53292 -0.52919 -0.52112 -0.52042 -0.51691 -0.50393 -0.49937 -0.49238 -0.48783 -0.48664 -0.47803 -0.47707 -0.47210 -0.46792 -0.46347 -0.45567 -0.45118 -0.44407 -0.43333 -0.42757 -0.40112 -0.37387 -0.36118 -0.35589 -0.34640 -0.32487 -0.29918</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.17353 -0.12710 -0.11929 -0.09642 -0.08965 -0.08236 -0.07989 -0.06939 -0.06649 -0.06110 -0.05117 -0.04473 -0.03852 -0.02722 -0.02489 -0.02031 -0.01573 -0.01355 -0.00894 -0.00724 0.00287 0.00455 0.01293 0.01658 0.02091 0.02657 0.03334 0.03638 0.03815 0.04919 0.05112 0.05511 0.05714 0.06247 0.06953 0.07261 0.07466 0.08134 0.08277 0.09403 0.09644 0.11023 0.11544 0.11856 0.13734 0.14330 0.14847 0.14939 0.15334 0.15597 0.16200 0.18161 0.18313 0.18831 0.19177 0.20252 0.20661 0.21852 0.22222 0.23267 0.23925 0.24361 0.24622 0.24930 0.25670 0.26003 0.26546 0.27704 0.28846 0.29463 0.29856 0.29976 0.30736 0.31243 0.31826 0.33242 0.34090 0.34685 0.35920 0.37074 0.38169 0.38875 0.39305 0.39531 0.40533 0.43322 0.43720 0.44796 0.47247 0.48024 0.48314 0.53913 0.56138 0.58728 0.59476 0.62487 0.63335 0.64978 0.66395 0.68331 0.69564 0.70891 0.71922 0.74034 0.75239 0.76028 0.77452 0.78029 0.80269 0.81841 0.82834 0.84066 0.85431 0.86680 0.87584 0.88631 0.90623 0.91448 0.92463 0.93706 0.96010 0.96202 0.97165 0.98102 0.99436 1.00137 1.02359 1.02735 1.05170 1.06766 1.07455 1.08824 1.10512 1.12627 1.14397 1.15877 1.18661 1.19817 1.21520 1.24846 1.27211 1.30890 1.44395 1.60986 1.65316 1.70956 7.99659 22.21880 22.30743 22.31712 22.38803 22.40143 22.41323 22.44525 22.46761 22.48684 22.49493 22.52201 22.53713 22.56284 22.65230 31.31087 41.41397 41.44550 41.47048</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="237">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="237">1.21804 0.80604 0.89815 1.38726 1.36892 0.13422 0.50778 0.51360 0.01329 0.01421 0.01076 1.13222 0.85944 0.93580 0.88863 1.03421 1.18011 1.26592 0.18147 0.36928 0.44023 1.13250 0.85915 0.97650 0.85568 1.29855 1.07703 1.01437 0.42175 0.23147 0.32666 1.13230 0.85928 0.96051 0.86602 1.03629 1.20367 1.22569 0.13443 0.30098 0.39916 1.15945 0.83078 0.83096 0.77247 1.00215 0.99750 1.00270 0.14631 0.14323 0.15989 1.17426 0.81408 0.73329 0.65004 0.78513 0.94241 0.93230 0.04188 0.22954 0.11014 1.17435 0.81410 0.73899 0.62398 0.96228 0.85148 0.81567 0.16421 0.08124 0.09675 1.17435 0.81409 0.73973 0.61403 0.92706 0.89178 0.81083 0.20469 0.09760 0.05590 1.17419 0.81407 0.72153 0.64499 0.90004 0.91863 0.88691 0.11568 0.14143 0.12143 1.17428 0.81419 0.73898 0.71293 0.87191 0.84215 0.96547 0.15499 0.12612 0.19779 1.17436 0.81406 0.74229 0.53660 0.81075 0.82670 0.93914 0.01555 0.03481 0.09386 1.17412 0.81435 0.72121 0.70614 0.91330 0.89818 0.94643 0.16953 0.15212 0.23768 1.17412 0.81435 0.72057 0.71131 0.94724 0.91515 0.89481 0.21301 0.19029 0.15052 1.17416 0.81425 0.72362 0.70324 0.93850 0.92532 0.88351 0.22688 0.19870 0.14843 1.17446 0.81387 0.80094 0.19644 0.83418 0.88311 0.78779 0.09546 0.09083 0.13902 1.17421 0.81397 0.76949 0.30868 0.77057 0.94823 0.90736 -0.07837 0.00974 0.17381 1.17429 0.81411 0.75617 0.49403 0.94418 0.90167 0.81681 0.14992 0.09400 0.21389 1.17430 0.81417 0.75473 0.47217 0.88566 0.93516 0.83430 -0.05292 0.17177 0.20243 1.17439 0.81412 0.75836 0.55509 0.82727 0.81957 0.88620 -0.08479 0.14755 0.21196 0.51258 0.17165 0.51533 0.21274 0.51445 0.22374 0.51570 0.20620 0.51505 0.21271 0.51600 0.20883 0.51816 0.24624 0.51747 0.23875 0.51060 0.20977 0.51068 0.21518 0.51175 0.21949 0.51721 0.24884 0.51315 0.22495 0.51413 0.23225 0.50613 0.22003 0.51361 0.23103 0.51514 0.22719 0.50606 0.21865 0.50901 0.20380 0.51007 0.26373 0.51210 0.26239 0.51172 0.21656 0.50992 0.20482</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">17.4924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-37.1953 -110.9023 -113.9739</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5730 -5.7395 -3.1747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">50.1619 -23.5451 -26.6167 -5.5730 -5.7395 -3.1747</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">334.4404 -0.0639 -0.1411 70.6322 64.9289 -5.6380 78.6355 -2.0184 23.2258 2.0241</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8038.9961 -1355.1871 -733.1446 13.5015 -84.4471 117.1112 14.0377 -66.5786 15.1118 -1830.8617 -1756.7409 -346.6238 -18.4941 -45.1948 68.6039</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.758928"
                                 y3="1.767977"
                                 z3="-3.149358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.595813"
                                 y3="-0.775591"
                                 z3="0.965213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.275701"
                                 y3="-1.047687"
                                 z3="-1.351747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.659424"
                                 y3="0.485923"
                                 z3="-1.778965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.0586999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,17,18,9,6,11,16,19,15,1,5,3,2,4/E:(1,2)(5,6)/CRV:7.3,8.3,12.3,13.3,14.3,16.4,17.1/rA:42BrOO1ON4CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s2s9;s7;s8;s11;s2s3;s4s15;s16;s17;s1s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.789942 0.000000 8.739063 2.755616 4.212324 6.055234 2.987115 2.199127 2.864793 4.315739 1.105762 3.732057 2.172253 3.109815 5.216994 2.748533 3.830672 4.869926 5.326885 6.679156 7.001261 2.479663 3.097890 3.916028 2.347594 4.993804 4.300091 0.000000 9.457220 3.428458 4.193074 6.658050 2.821380 2.200499 3.259581 4.292703 1.106902 2.799867 2.144001 4.177097 4.864472 2.770298 4.261281 5.593938 6.323154 7.677578 7.800195 3.104776 2.622311 4.081041 2.657688 4.933005 4.694595 1.788055 0.000000 9.876373 5.293973 4.604516 7.279400 2.158743 2.674391 3.447016 2.823738 3.389481 1.098741 4.364453 4.741110 2.774558 5.501582 5.358117 6.724080 7.846262 8.953725 8.611894 3.637833 2.367896 3.665965 3.608794 3.227105 3.789421 4.212315 3.029236 0.000000 10.947058 6.366983 5.992266 8.431664 2.153002 3.467508 2.761278 2.660472 4.186564 1.101243 5.518813 4.189986 3.238960 6.550338 6.578224 7.845958 8.855043 9.957448 9.687151 4.251029 3.642118 2.434322 3.072335 2.419563 3.667740 4.639289 3.824538 1.800716 0.000000 10.697620 5.306788 5.409741 7.993282 2.157692 2.837201 2.636253 3.469467 2.893632 1.099552 4.202785 4.103668 4.104836 4.990437 5.815592 7.166245 8.061209 9.309994 9.227593 3.837808 3.147301 2.860881 2.313115 3.671010 4.267943 3.378063 2.224382 1.796259 1.795121 0.000000 7.657878 2.114779 2.389510 4.869247 4.156003 2.775173 5.074331 5.132305 2.186873 4.401541 1.107043 5.596634 5.127592 2.191662 2.515979 3.887500 4.777898 6.050082 6.046325 3.271057 2.459834 6.010870 4.815170 6.091085 5.330994 3.088657 2.489598 4.061139 5.497623 4.276328 0.000000 8.363832 4.015717 4.962293 6.077419 2.906056 2.825318 2.208927 3.495299 3.138249 4.286093 4.205047 1.102963 4.781042 5.079168 4.580591 5.200539 5.590065 6.638098 6.855150 2.304405 3.864542 3.121341 2.571168 3.981348 2.951098 2.527253 3.920999 4.982807 4.808243 4.421953 4.987577 0.000000 8.965310 5.490883 5.841264 6.916989 2.961860 3.592716 2.212210 2.844736 4.417826 4.316162 5.633069 1.101769 4.279360 6.680869 5.739381 6.335780 6.879108 7.736764 7.722222 3.122162 4.463310 2.539992 3.116557 2.928021 2.195778 4.052308 5.029945 5.079184 4.452722 4.752152 6.217729 1.795208 0.000000 10.027396 5.670523 6.613204 7.828013 3.528367 4.085882 2.142691 4.079160 4.308820 4.625600 5.614101 1.104300 5.580483 6.304871 6.319460 6.973173 7.305478 8.329020 8.576218 3.850775 5.139496 2.510912 2.459239 4.090227 3.715370 3.596860 4.760899 5.569568 4.809921 4.656106 6.396806 1.774065 1.771121 0.000000 7.400078 4.848371 3.240568 5.195635 2.937256 2.819315 4.362721 2.212114 4.263652 3.488712 4.772174 4.840051 1.102413 6.284276 4.178220 5.161809 6.442738 7.179578 6.496080 2.893783 2.180907 4.785954 5.039194 3.123988 2.543531 5.011066 4.686898 3.032562 3.958773 4.420008 4.430052 4.822047 4.660314 5.928193 0.000000 9.184816 6.145084 4.769532 6.975009 2.941647 3.555487 4.319759 2.213349 4.876529 2.792766 5.698349 5.211000 1.102306 7.096462 5.721614 6.844508 8.098134 8.924151 8.287046 4.005766 3.046352 4.363145 4.979900 2.558749 3.113970 5.630124 4.934450 2.285176 2.839478 3.851373 5.325849 5.526171 5.057398 6.183446 1.798867 0.000000 8.335323 6.389290 4.933598 6.479905 3.529671 4.055236 4.670939 2.139729 5.573783 4.036971 6.345700 5.073705 1.104566 7.836353 5.764670 6.586331 7.790639 8.400150 7.658572 4.023692 3.721139 4.732478 5.575392 2.487606 2.471314 6.149906 5.935629 3.812844 4.033107 5.115287 6.115330 5.364406 4.576607 6.078215 1.770959 1.770799 0.000000 8.307753 2.656456 4.274556 5.745339 6.074287 4.716488 6.510524 7.235001 3.516338 6.401013 2.173170 6.760101 7.493769 1.102082 3.682601 4.472525 4.666114 6.012970 6.513998 4.974811 4.793019 7.530481 5.963012 8.144496 7.258613 3.764891 3.769223 6.291507 7.486963 5.965223 2.515198 5.947951 7.564964 7.281272 6.818881 7.764577 8.461705 0.000000 8.824795 2.674456 4.789708 6.228956 5.381273 4.231783 5.411392 6.669364 2.826176 5.865654 2.185439 5.525387 7.285635 1.103838 4.061490 4.839947 4.887787 6.312626 6.951287 4.427844 4.712085 6.433621 4.749806 7.457480 6.616746 2.557593 3.159051 6.067489 6.875489 5.326784 3.111330 4.729658 6.444987 5.855255 6.806600 7.638758 8.248617 1.787347 0.000000 9.607506 3.401868 4.835659 6.883593 5.302791 4.256275 5.623065 6.681239 2.824491 5.323441 2.177974 6.188111 7.077975 1.104972 4.527455 5.626680 6.007530 7.416317 7.820270 4.837388 4.451906 6.525577 4.885390 7.436260 6.910156 3.100395 2.577858 5.329150 6.354116 4.663895 2.557258 5.602916 7.110068 6.620577 6.620934 7.177834 8.134605 1.785771 1.793583 0.000000 5.165723 2.804462 4.279086 3.345778 6.880412 5.490019 7.145643 7.411241 5.129144 7.969805 4.195739 6.526499 7.752541 4.419023 3.036650 2.212321 1.087527 2.263387 3.317937 4.852372 5.743620 8.230907 7.097467 8.398658 6.835174 4.973663 6.098113 8.000847 8.935646 7.979374 4.766069 5.438373 6.913956 7.072447 6.967176 8.517220 8.334718 4.167268 4.201181 5.523145 0.000000 3.341734 5.189893 5.746980 3.345162 8.836278 7.529129 9.204377 8.963389 7.550796 10.044012 6.663303 8.389199 9.088031 7.078077 4.760017 3.339680 2.269221 1.086722 2.215298 6.701014 7.621180 10.220874 9.383075 9.952467 8.217256 7.474933 8.575916 9.981479 10.933543 10.258203 7.009373 7.357057 8.472514 8.981977 8.228338 9.970265 9.395612 6.707971 6.949905 8.173805 2.754754 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4573684 0.1099653 0.0985567</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= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12720 NPrTT= 62934 LenC2= 11417 LenP2D= 35807.</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= 237 RedAO= T EigKep= 1.47D-03 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 230 230 230 230 231 MxSgAt= 42 MxSgA2= 42.</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">-839.302785561642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.298053445527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004732116115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.588620965952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290567520425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.569340913226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019280052725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.697825967207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128485053981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.716876681755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019050714547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718601056644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001724374890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718960910354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359853710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718965157702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004247348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718965854437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000696735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718965940483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718965953628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718965954085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718965954213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.718965954190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-839.718965954</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.281727604516e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.890176321443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743925060404e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      189985 IEndB=      189985 NGot=   402653184 MDV=   402536246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402536246 LenY=   402479636</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.59642715e+00 1.70366365e+00 9.73177476e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001719873 -0.008243569 -0.003778898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011997729 0.040226575 0.005247192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003154186 -0.035109978 -0.014341442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039444666 -0.024150249 -0.018727750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028666941 0.007617969 0.011610654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013710117 -0.020961253 0.001501992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499263 0.009945826 -0.006987752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001431221 -0.011109469 -0.010050264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020782767 0.005834024 -0.002095507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667718 0.002968837 0.003388971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018041684 -0.028720695 0.006234276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007066078 0.013788233 0.016126499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009688277 0.002827386 -0.015143856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075803 -0.006783183 0.006893723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028351682 0.020530285 -0.002871054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067010417 -0.040624845 -0.009032438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005875328 0.032820918 0.016065338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003442160 0.022444877 0.009163825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030209783 0.023197539 0.005087866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003005985 0.002524907 0.001433065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002955891 -0.001321403 -0.004729973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005528219 0.000153619 -0.000142614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003055276 -0.003896531 0.000697420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002565080 0.002148393 0.003803580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003437900 0.004126132 0.002600686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880937 0.003740201 0.005783803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262474 -0.004610483 0.000112319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001200320 -0.002356804 -0.001329661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003646568 0.000750113 -0.001423953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030159 -0.001442562 0.002628383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452190 -0.006464346 -0.006144650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005145003 -0.002928961 -0.001944385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002218681 0.002143336 -0.004414727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000626147 0.003470357 0.004577264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456140 -0.001804842 -0.002007388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399594 -0.004164530 0.000978413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002531717 0.002879180 -0.003812705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560860 -0.002843570 -0.003973638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633032 0.005101613 0.004853139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772394 -0.004191050 0.002674717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003171862 -0.000289563 0.000733829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003110423 0.002777566 0.000755700</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067010417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013227244</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">-839.760677355416</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760732862634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055507217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760731144102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001718532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760733167439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002023337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760733192481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760733205489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760733206117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760733206220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760733206226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-839.760733206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.268196279748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.884752173635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742414952077e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      189985 IEndB=      189985 NGot=   402653184 MDV=   402536246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402536246 LenY=   402479636</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string" dictRef="x:label" size="237">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="237">-18.942775 -18.909689 -18.865751 -14.266845 -10.139848 -10.105912 -10.099263 -10.095797 -10.089773 -10.085359 -10.083127 -10.073772 -10.045442 -10.035847 -10.027857 -10.027417 -10.020182 -9.996633 -1.137015 -1.107400 -1.065690 -1.034471 -0.874797 -0.870088 -0.857269 -0.848021 -0.841251 -0.816738 -0.790039 -0.776011 -0.736371 -0.722411 -0.697165 -0.671911 -0.661440 -0.636465 -0.618329 -0.607448 -0.602919 -0.596608 -0.590908 -0.563307 -0.552446 -0.533807 -0.531881 -0.520961 -0.519670 -0.513060 -0.511649 -0.503793 -0.494346 -0.490424 -0.486569 -0.483121 -0.474038 -0.472616 -0.468804 -0.466816 -0.461617 -0.459827 -0.453361 -0.447083 -0.445933 -0.432357 -0.427769 -0.403585 -0.378726 -0.365263 -0.359796 -0.355667 -0.337341 -0.307229 -0.190977 -0.136173 -0.114755 -0.109963 -0.078939 -0.076539 -0.071974 -0.069422 -0.059844 -0.055991 -0.054764 -0.052785 -0.041031 -0.029673 -0.023165 -0.020753 -0.015687 -0.013574 -0.011538 -0.007899 0.001719 0.007721 0.010684 0.011236 0.023031 0.024585 0.028382 0.029501 0.039932 0.040669 0.043206 0.052760 0.057122 0.058193 0.062394 0.069409 0.075246 0.080912 0.087805 0.090235 0.095808 0.102009 0.106326 0.113221 0.121784 0.131565 0.134376 0.149424 0.155731 0.159514 0.167196 0.173159 0.176626 0.179612 0.182707 0.195651 0.200704 0.208596 0.212779 0.224749 0.229935 0.238680 0.242059 0.246214 0.250002 0.255526 0.260402 0.269842 0.274410 0.287649 0.293110 0.299305 0.304256 0.305619 0.314332 0.324709 0.335052 0.342429 0.351313 0.365747 0.373796 0.377904 0.380126 0.384972 0.386192 0.401819 0.428946 0.441891 0.467484 0.473537 0.490392 0.513435 0.536661 0.580949 0.598796 0.603107 0.625298 0.635560 0.658752 0.666055 0.686943 0.715852 0.722768 0.727467 0.758247 0.774281 0.782215 0.794663 0.795962 0.808656 0.822611 0.834930 0.846165 0.861488 0.873687 0.878952 0.905153 0.909439 0.927486 0.928974 0.938933 0.953331 0.968349 0.977527 0.996159 1.003785 1.011397 1.026294 1.035951 1.049803 1.070377 1.081612 1.090156 1.114899 1.125969 1.164845 1.176973 1.185430 1.215789 1.251000 1.264555 1.322957 1.452366 1.607348 1.610626 1.672155 7.951501 22.187311 22.299032 22.314822 22.383470 22.414485 22.425743 22.438193 22.466593 22.487060 22.497598 22.523961 22.532418 22.533287 22.613319 31.326812 41.397783 41.430756 41.453300</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="237">29.115188 29.115881 29.116871 22.049962 15.956531 15.957800 15.957878 15.957898 15.955734 15.956541 15.960173 15.954336 15.956140 15.956227 15.956068 15.954752 15.954969 15.955674 2.464473 2.479954 1.763228 2.788039 1.028054 1.331264 1.404486 1.760471 1.447126 1.495773 1.598848 1.480812 1.380052 1.405439 1.757035 1.453646 1.647125 1.423466 1.330673 1.170409 1.549364 1.276064 1.393687 1.020858 1.076842 1.378591 1.373891 1.237243 1.365758 1.505962 1.326501 1.472420 1.397400 1.216937 1.302708 1.450287 1.354861 1.232956 1.281589 1.454008 1.235484 1.226486 1.192062 1.282635 1.388345 2.267342 1.378063 1.869883 1.035071 2.105812 1.777194 0.794436 2.468290 1.321793 2.037401 1.694856 1.849993 1.842925 1.689805 1.415619 1.717188 1.665535 1.592806 1.575990 1.483990 2.065672 1.202467 1.240624 1.135272 0.996922 0.480598 0.336974 1.069586 1.178879 1.261290 1.180466 1.272701 1.444677 1.340641 1.231323 1.517626 1.688162 1.347089 1.350974 1.317890 1.264027 1.268600 1.239436 1.136623 1.276138 1.780670 1.296635 1.551805 1.488840 1.284528 1.501370 1.400014 1.200466 1.603057 1.671001 1.608746 1.497199 1.678554 1.739133 1.352834 1.800608 1.759508 1.747900 1.546752 1.376604 1.743438 1.604866 1.452067 1.773100 1.538269 1.838845 1.515580 1.492441 1.514858 1.480245 1.857998 1.770523 1.679946 2.000714 1.733434 1.528693 1.587021 2.176073 1.969527 2.104950 2.031267 1.790874 2.406555 1.864813 1.931873 1.649806 2.326538 1.442319 1.289990 2.520135 2.413729 1.866442 1.929308 1.932097 2.074450 2.400989 2.594158 2.252671 2.487299 2.155630 2.496053 2.445804 2.500661 2.594836 2.645710 2.621290 2.814160 2.783599 2.815647 2.838974 2.780403 3.047684 2.870389 2.843423 2.852254 2.989268 2.940214 2.996123 2.975734 2.827787 2.846090 2.755361 2.829219 2.685076 2.632992 2.635482 2.628175 2.702627 2.655058 2.723780 2.712045 2.900323 2.652958 2.825357 2.654915 2.719617 2.649419 2.688253 2.691891 3.050191 2.791430 2.844792 2.805528 2.801720 2.855551 3.121257 4.083334 5.333649 5.144792 5.443962 3.468870 57.395312 57.402053 57.397483 57.412372 57.411947 57.400640 57.405003 57.404246 57.383135 57.382791 57.387859 57.390662 57.376791 57.385307 80.068154 105.843779 105.845964 105.840735</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.268196279748D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16597.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 13:32:03 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.127741 -0.287329 -0.193660 -0.118334 -0.045429 -0.413081 -0.323054 -0.330049 -0.438902 -0.598812 0.011879 -0.733082 -0.731367 -0.736601 0.183891 0.202318 -0.359062 -0.191780 -0.109720 0.315774 0.271930 0.261819 0.278103 0.272231 0.275167 0.235601 0.243777 0.279628 0.274143 0.268762 0.233943 0.261904 0.253624 0.273833 0.255364 0.257671 0.275295 0.287182 0.226194 0.225510 0.271724 0.285257</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.10591 -10.09926 -10.09580 -10.08977 -10.08536 -10.08313 -10.07377 -10.04544 -10.03585 -10.02786 -10.02742 -10.02018 -9.99663 -1.13701 -1.10740 -1.06569 -1.03447 -0.87480 -0.87009 -0.85727 -0.84802 -0.84125 -0.81674 -0.79004 -0.77601 -0.73637 -0.72241 -0.69716 -0.67191 -0.66144 -0.63646 -0.61833 -0.60745 -0.60292 -0.59661 -0.59091 -0.56331 -0.55245 -0.53381 -0.53188 -0.52096 -0.51967 -0.51306 -0.51165 -0.50379 -0.49435 -0.49042 -0.48657 -0.48312 -0.47404 -0.47262 -0.46880 -0.46682 -0.46162 -0.45983 -0.45336 -0.44708 -0.44593 -0.43236 -0.42777 -0.40358 -0.37873 -0.36526 -0.35980 -0.35567 -0.33734 -0.30723</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.19098 -0.13617 -0.11476 -0.10996 -0.07894 -0.07654 -0.07197 -0.06942 -0.05984 -0.05599 -0.05476 -0.05278 -0.04103 -0.02967 -0.02316 -0.02075 -0.01569 -0.01357 -0.01154 -0.00790 0.00172 0.00772 0.01068 0.01124 0.02303 0.02459 0.02838 0.02950 0.03993 0.04067 0.04321 0.05276 0.05712 0.05819 0.06239 0.06941 0.07525 0.08091 0.08780 0.09023 0.09581 0.10201 0.10633 0.11322 0.12178 0.13157 0.13438 0.14942 0.15573 0.15951 0.16720 0.17316 0.17663 0.17961 0.18271 0.19565 0.20070 0.20860 0.21278 0.22475 0.22994 0.23868 0.24206 0.24621 0.25000 0.25553 0.26040 0.26984 0.27441 0.28765 0.29311 0.29931 0.30426 0.30562 0.31433 0.32471 0.33505 0.34243 0.35131 0.36575 0.37380 0.37790 0.38013 0.38497 0.38619 0.40182 0.42895 0.44189 0.46748 0.47354 0.49039 0.51343 0.53666 0.58095 0.59880 0.60311 0.62530 0.63556 0.65875 0.66606 0.68694 0.71585 0.72277 0.72747 0.75825 0.77428 0.78222 0.79466 0.79596 0.80866 0.82261 0.83493 0.84616 0.86149 0.87369 0.87895 0.90515 0.90944 0.92749 0.92897 0.93893 0.95333 0.96835 0.97753 0.99616 1.00378 1.01140 1.02629 1.03595 1.04980 1.07038 1.08161 1.09016 1.11490 1.12597 1.16485 1.17697 1.18543 1.21579 1.25100 1.26456 1.32296 1.45237 1.60735 1.61063 1.67215 7.95150 22.18731 22.29903 22.31482 22.38347 22.41449 22.42574 22.43819 22.46659 22.48706 22.49760 22.52396 22.53242 22.53329 22.61332 31.32681 41.39778 41.43076 41.45330</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="237">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="237">-18.94277 -18.90969 -18.86575 -14.26685 -10.13985 -10.10591 -10.09926 -10.09580 -10.08977 -10.08536 -10.08313 -10.07377 -10.04544 -10.03585 -10.02786 -10.02742 -10.02018 -9.99663 -1.13701 -1.10740 -1.06569 -1.03447 -0.87480 -0.87009 -0.85727 -0.84802 -0.84125 -0.81674 -0.79004 -0.77601 -0.73637 -0.72241 -0.69716 -0.67191 -0.66144 -0.63646 -0.61833 -0.60745 -0.60292 -0.59661 -0.59091 -0.56331 -0.55245 -0.53381 -0.53188 -0.52096 -0.51967 -0.51306 -0.51165 -0.50379 -0.49435 -0.49042 -0.48657 -0.48312 -0.47404 -0.47262 -0.46880 -0.46682 -0.46162 -0.45983 -0.45336 -0.44708 -0.44593 -0.43236 -0.42777 -0.40358 -0.37873 -0.36526 -0.35980 -0.35567 -0.33734 -0.30723 -0.19098 -0.13617 -0.11476 -0.10996 -0.07894 -0.07654 -0.07197 -0.06942 -0.05984 -0.05599 -0.05476 -0.05278 -0.04103 -0.02967 -0.02316 -0.02075 -0.01569 -0.01357 -0.01154 -0.00790 0.00172 0.00772 0.01068 0.01124 0.02303 0.02459 0.02838 0.02950 0.03993 0.04067 0.04321 0.05276 0.05712 0.05819 0.06239 0.06941 0.07525 0.08091 0.08780 0.09023 0.09581 0.10201 0.10633 0.11322 0.12178 0.13157 0.13438 0.14942 0.15573 0.15951 0.16720 0.17316 0.17663 0.17961 0.18271 0.19565 0.20070 0.20860 0.21278 0.22475 0.22994 0.23868 0.24206 0.24621 0.25000 0.25553 0.26040 0.26984 0.27441 0.28765 0.29311 0.29931 0.30426 0.30562 0.31433 0.32471 0.33505 0.34243 0.35131 0.36575 0.37380 0.37790 0.38013 0.38497 0.38619 0.40182 0.42895 0.44189 0.46748 0.47354 0.49039 0.51343 0.53666 0.58095 0.59880 0.60311 0.62530 0.63556 0.65875 0.66606 0.68694 0.71585 0.72277 0.72747 0.75825 0.77428 0.78222 0.79466 0.79596 0.80866 0.82261 0.83493 0.84616 0.86149 0.87369 0.87895 0.90515 0.90944 0.92749 0.92897 0.93893 0.95333 0.96835 0.97753 0.99616 1.00378 1.01140 1.02629 1.03595 1.04980 1.07038 1.08161 1.09016 1.11490 1.12597 1.16485 1.17697 1.18543 1.21579 1.25100 1.26456 1.32296 1.45237 1.60735 1.61063 1.67215 7.95150 22.18731 22.29903 22.31482 22.38347 22.41449 22.42574 22.43819 22.46659 22.48706 22.49760 22.52396 22.53242 22.53329 22.61332 31.32681 41.39778 41.43076 41.45330</array>
                        <matrix cols="237"
                                dataType="xsd:double"
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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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">13  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="237">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="237">1.21871 0.80738 1.27740 1.32038 1.05640 0.42668 0.47664 0.24257 0.01389 0.01011 0.01332 1.13242 0.85926 0.94782 0.91956 1.14637 1.17330 1.08716 0.36018 0.39422 0.27207 1.13252 0.85915 0.97283 0.87060 1.15786 1.07111 1.14761 0.35388 0.37219 0.31822 1.13244 0.85917 0.96384 0.89680 1.08520 1.17160 1.15110 0.24742 0.37129 0.29952 1.15952 0.83076 0.82816 0.80986 0.99088 0.98680 0.99177 0.17707 0.16121 0.18032 1.17436 0.81403 0.73395 0.66673 0.72450 0.94397 0.95105 -0.00215 0.19852 0.13870 1.17439 0.81410 0.73758 0.63491 0.92975 0.88327 0.79399 0.14490 0.08704 0.09549 1.17440 0.81409 0.73893 0.62796 0.97166 0.85342 0.77859 0.21246 0.10814 0.01638 1.17426 0.81415 0.72300 0.64349 0.89182 0.90583 0.87946 0.13909 0.12896 0.10538 1.17428 0.81420 0.73703 0.71285 0.86356 0.82968 0.98294 0.14236 0.11532 0.20462 1.17449 0.81401 0.74433 0.56696 0.75298 0.81745 0.95430 0.03080 0.06465 0.09139 1.17418 0.81438 0.72171 0.71241 0.91313 0.87796 0.94159 0.17607 0.13818 0.22923 1.17417 0.81438 0.72059 0.72160 0.94890 0.92642 0.85933 0.21384 0.20327 0.12612 1.17421 0.81430 0.72487 0.70805 0.93517 0.91844 0.87180 0.21514 0.19292 0.13836 1.17457 0.81390 0.80066 0.23353 0.87298 0.79767 0.79479 0.09110 0.14135 0.07830 1.17434 0.81400 0.76399 0.38271 0.91297 0.90417 0.74626 -0.00823 0.16519 -0.03852 1.17439 0.81412 0.76071 0.52917 0.85571 0.79135 0.96535 0.05633 0.17642 0.19705 1.17435 0.81422 0.75525 0.48760 0.91965 0.83987 0.87253 0.16337 0.20483 -0.05938 1.17452 0.81409 0.76548 0.56250 0.76082 0.83267 0.89583 0.11068 0.19568 -0.02956 0.51284 0.21860 0.50721 0.18734 0.51161 0.23587 0.51381 0.22247 0.51249 0.23604 0.51326 0.22162 0.51166 0.25233 0.51087 0.27104 0.50818 0.21465 0.50781 0.22958 0.50922 0.23338 0.51073 0.23259 0.50885 0.24455 0.50970 0.24293 0.50275 0.23050 0.50688 0.22193 0.50995 0.24882 0.50268 0.23192 0.50671 0.23879 0.50746 0.26382 0.50669 0.27503 0.50633 0.20494 0.50538 0.21088</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.136525 -0.292360 -0.255971 -0.178385 -0.116358 -0.343668 -0.295425 -0.296025 -0.405427 -0.576847 -0.011349 -0.698840 -0.708604 -0.693250 0.201150 0.183134 -0.320617 -0.172277 -0.082701 0.268559 0.305455 0.252522 0.263715 0.251468 0.265114 0.236012 0.218088 0.277173 0.262610 0.257398 0.256685 0.246599 0.247371 0.266748 0.271185 0.241229 0.265401 0.254492 0.228717 0.218277 0.288734 0.283741</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.00052318e+00 9.25987657e-01 1.05873146e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.7101 2.3536 2.6910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.2033</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.7854 -107.5494 -109.7611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7824 -0.3327 -6.8565</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">47.9132 -22.8508 -25.0624 -0.7824 -0.3327 -6.8565</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">159.2185 -86.7161 129.4643 21.2976 36.7868 19.6121 12.6500 -10.7925 56.3702 12.1648</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6002.0476 -1387.6031 -2117.9346 202.3059 -712.5379 364.0319 397.5820 -721.6402 348.4809 -1342.4246 -1385.4047 -554.8621 83.4480 -223.4002 78.1347</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">-839.7607332</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.933E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.667E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">35.6223205,-16.9890121,-18.6333084,-0.5816604,-0.2473873,-5.0976302</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H23Br1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">4.0849153 0.7499317 1.3340907</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.75892832"
                        y3="1.7679771"
                        z3="-3.1493584">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002151 0.000008245 0.000008560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006189 0.000005010 0.000028272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003217 0.000001383 0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001367 0.000014874 0.000012188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003878 -0.000013776 -0.000019265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005834 0.000011218 0.000033353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007028 0.000000623 -0.000001339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005648 -0.000011424 0.000023283</array>
                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007488 -0.000002098 0.000003561</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000027 0.000001677 0.000000312</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001950 0.000001504 0.000005222</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002554 0.000005799 -0.000005155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000292 0.000009717 -0.000000857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000011449 0.000009539 0.000002818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002783 -0.000003664 -0.000006396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003522 -0.000008268 -0.000003882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000998 -0.000005717 -0.000008158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001687 -0.000007698 0.000001290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002171 0.000002942 0.000006723</array>
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                  </atom>
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                        id="a2"
                        x3="-0.59581254"
                        y3="-0.7755905"
                        z3="0.96521282"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.27570147"
                        y3="-1.04768692"
                        z3="-1.35174721"/>
                  <atom elementType="O"
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                        x3="-2.65942386"
                        y3="0.48592317"
                        z3="-1.77896455"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.62668957"
                        y3="0.32158343"
                        z3="-0.04636129"/>
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                        id="a6"
                        x3="2.18331863"
                        y3="-0.22155987"
                        z3="0.0709713"/>
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                        id="a7"
                        x3="4.0306104"
                        y3="1.16499028"
                        z3="1.19367334"/>
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                        y3="1.21199427"
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                        x3="4.61779743"
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                        z3="1.47432607"/>
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                        z3="-2.6480247"/>
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                        x3="0.56136979"
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                        id="a33"
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                        z3="0.69054666"/>
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                        id="a34"
                        x3="3.51581234"
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                        z3="2.40951302"/>
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                        x3="2.43447166"
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                        z3="-2.72034042"/>
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                        y3="-1.7500624"
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                        y3="-3.21415619"
                        z3="2.80982656"/>
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                        id="a41"
                        x3="-3.06738056"
                        y3="0.41799628"
                        z3="1.54115422"/>
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                        id="a42"
                        x3="-5.10293372"
                        y3="1.67260331"
                        z3="0.17325348"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.0586999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,17,18,9,6,11,16,19,15,1,5,3,2,4/E:(1,2)(5,6)/CRV:7.3,8.3,12.3,13.3,14.3,16.4,17.1/rA:42BrOO1ON4CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s2s9;s7;s8;s11;s2s3;s4s15;s16;s17;s1s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071530</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H23BrNO3)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a3"
                        x3="-0.2757"
                        y3="-1.04769"
                        z3="-1.35175"/>
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                        id="a4"
                        x3="-2.65942"
                        y3="0.48592"
                        z3="-1.77897"/>
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                        x3="3.62669"
                        y3="0.32158"
                        z3="-0.04636"/>
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                        y3="-0.22156"
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                        x3="4.03061"
                        y3="1.16499"
                        z3="1.19367"/>
                  <atom elementType="C"
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                        x3="3.72328"
                        y3="1.21199"
                        z3="-1.31944"/>
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                        id="a9"
                        x3="1.86241"
                        y3="-0.98726"
                        z3="1.36641"/>
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                        id="a10"
                        x3="4.6178"
                        y3="-0.83323"
                        z3="-0.15892"/>
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                        id="a11"
                        x3="0.51448"
                        y3="-1.74702"
                        z3="1.24584"/>
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                        id="a12"
                        x3="3.15363"
                        y3="2.39024"
                        z3="1.47433"/>
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                        id="a13"
                        x3="3.45541"
                        y3="0.4947"
                        z3="-2.64803"/>
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                        id="a14"
                        x3="0.12965"
                        y3="-2.46423"
                        z3="2.54092"/>
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                        id="a15"
                        x3="-0.96528"
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                        z3="-0.47968"/>
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                        id="a17"
                        x3="-3.14444"
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                        id="a18"
                        x3="-4.20835"
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                        z3="-0.24285"/>
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                        id="a19"
                        x3="-3.87447"
                        y3="1.14654"
                        z3="-1.59358"/>
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                        id="a20"
                        x3="1.51617"
                        y3="0.64896"
                        z3="-0.03468"/>
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                        x3="2.01573"
                        y3="-0.86758"
                        z3="-0.80372"/>
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                        id="a22"
                        x3="5.08046"
                        y3="1.46262"
                        z3="1.02219"/>
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                        id="a23"
                        x3="4.01162"
                        y3="0.47077"
                        z3="2.05013"/>
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                        id="a24"
                        x3="4.73956"
                        y3="1.64521"
                        z3="-1.30192"/>
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                        id="a25"
                        x3="2.99522"
                        y3="2.02612"
                        z3="-1.17517"/>
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                        id="a30"
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                        id="a31"
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                        id="a32"
                        x3="2.09331"
                        y3="2.13113"
                        z3="1.63276"/>
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                        y3="3.16157"
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                        x3="3.51581"
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                        z3="2.40951"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.43447"
                        y3="0.0851"
                        z3="-2.72034"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.18508"
                        y3="-0.30217"
                        z3="-2.86637"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.55448"
                        y3="1.24536"
                        z3="-3.45224"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.83179"
                        y3="-2.98828"
                        z3="2.4161"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.02797"
                        y3="-1.75006"
                        z3="3.37644"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.89533"
                        y3="-3.21416"
                        z3="2.80983"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.06738"
                        y3="0.4180"
                        z3="1.54115"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.10293"
                        y3="1.6726"
                        z3="0.17325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <formula concise="C 14 H 23 Br 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.0586999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,17,18,9,6,11,16,19,15,1,5,3,2,4/E:(1,2)(5,6)/CRV:7.3,8.3,12.3,13.3,14.3,16.4,17.1/rA:42BrOO1ON4CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s2s9;s7;s8;s11;s2s3;s4s15;s16;s17;s1s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/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-30240.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=000071530-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">000071530</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">78.9183361 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000403 0.000064 0.099875 0.026625</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">-2.198873e-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">1475.7568427709</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">543</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.758928"
                                 y3="1.767977"
                                 z3="-3.149358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.595813"
                                 y3="-0.775591"
                                 z3="0.965213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.275701"
                                 y3="-1.047687"
                                 z3="-1.351747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.659424"
                                 y3="0.485923"
                                 z3="-1.778965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.62669"
                                 y3="0.321583"
                                 z3="-0.046361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.183319"
                                 y3="-0.22156"
                                 z3="0.070971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.03061"
                                 y3="1.16499"
                                 z3="1.193673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.723279"
                                 y3="1.211994"
                                 z3="-1.319441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.86241"
                                 y3="-0.987264"
                                 z3="1.366409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.617797"
                                 y3="-0.833233"
                                 z3="-0.15892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.514479"
                                 y3="-1.747021"
                                 z3="1.245844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.153631"
                                 y3="2.390237"
                                 z3="1.474326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.455409"
                                 y3="0.494696"
                                 z3="-2.648025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.129653"
                                 y3="-2.464226"
                                 z3="2.540924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.965282"
                                 y3="-0.611338"
                                 z3="-0.393502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.215474"
                                 y3="0.126735"
                                 z3="-0.479684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.144443"
                                 y3="0.564543"
                                 z3="0.466305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.20835"
                                 y3="1.217032"
                                 z3="-0.242845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.874474"
                                 y3="1.146538"
                                 z3="-1.593576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.516167"
                                 y3="0.648958"
                                 z3="-0.034683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.015731"
                                 y3="-0.867576"
                                 z3="-0.803721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.080458"
                                 y3="1.462617"
                                 z3="1.022191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.011617"
                                 y3="0.470765"
                                 z3="2.050126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.739562"
                                 y3="1.645205"
                                 z3="-1.301918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.995219"
                                 y3="2.02612"
                                 z3="-1.175174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.804056"
                                 y3="-0.306097"
                                 z3="2.235498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.631189"
                                 y3="-1.752533"
                                 z3="1.586797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.285119"
                                 y3="-1.529319"
                                 z3="-0.941238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.610416"
                                 y3="-0.430198"
                                 z3="-0.413885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.676106"
                                 y3="-1.361116"
                                 z3="0.803865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.56137"
                                 y3="-2.450382"
                                 z3="0.392247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.093307"
                                 y3="2.131126"
                                 z3="1.632762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.221661"
                                 y3="3.161572"
                                 z3="0.690547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.515812"
                                 y3="2.852545"
                                 z3="2.409513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.434472"
                                 y3="0.085095"
                                 z3="-2.72034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.18508"
                                 y3="-0.302166"
                                 z3="-2.866365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.554479"
                                 y3="1.245356"
                                 z3="-3.45224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.831789"
                                 y3="-2.98828"
                                 z3="2.416103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.027966"
                                 y3="-1.750062"
                                 z3="3.37644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.895329"
                                 y3="-3.214156"
                                 z3="2.809827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.067381"
                                 y3="0.417996"
                                 z3="1.541154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.102934"
                                 y3="1.672603"
                                 z3="0.173253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.0586999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,17,18,9,6,11,16,19,15,1,5,3,2,4/E:(1,2)(5,6)/CRV:7.3,8.3,12.3,13.3,14.3,16.4,17.1/rA:42BrOO1ON4CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s2s9;s7;s8;s11;s2s3;s4s15;s16;s17;s1s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.382081 0.000000 5.590947 2.354742 0.000000 2.815947 3.657926 2.866463 0.000000 9.057551 4.478460 4.336772 6.522588 0.000000 7.907185 2.971564 2.958613 5.232108 1.546639 0.000000 9.822499 5.022135 5.469864 7.352160 1.553117 2.568164 0.000000 8.695145 5.274912 4.593369 6.440283 1.556565 2.521864 2.532272 0.000000 8.475000 2.499725 3.458835 5.701810 2.611835 1.538650 3.059923 3.938700 0.000000 10.179980 5.333735 5.041344 7.571173 1.525963 2.520650 2.483383 2.515934 3.153175 0.000000 7.712447 1.501725 2.803735 4.920281 3.954083 2.548016 4.565710 5.062890 1.551994 4.432334 0.000000 9.185546 4.933558 5.618392 6.928342 2.610671 3.119679 1.532674 3.085108 3.617514 3.898979 4.912660 0.000000 8.327539 5.575080 4.240338 6.176287 2.613037 3.086126 3.941928 1.533430 4.566129 3.051260 5.369970 4.547298 0.000000 8.613308 2.420879 4.162185 5.928218 5.165660 3.917622 5.495795 6.428931 2.561903 5.485684 1.529610 5.817894 6.836744 0.000000 5.258102 1.417601 1.258633 2.448184 4.698623 3.206454 5.534745 5.115125 3.351783 5.592409 2.483329 5.428046 5.084161 3.639084 0.000000 4.036086 2.350579 2.429502 1.419239 5.861452 4.446787 6.549173 6.095225 4.612829 6.907823 3.733772 6.145640 6.082435 4.619174 1.454359 0.000000 4.138579 2.922393 3.759558 2.298404 6.794858 5.399935 7.236780 7.125566 5.318540 7.911830 4.397581 6.634380 7.298080 4.919064 2.621203 1.396264 0.000000 3.009069 4.298881 4.671653 2.300730 7.888491 6.559075 8.363418 8.004363 6.656031 9.061540 5.771215 7.650088 8.064730 6.333980 3.726007 2.283943 1.435456 0.000000 1.894440 4.581659 4.221880 1.395395 7.703369 6.429562 8.382091 7.602979 6.799004 8.837217 5.974772 7.768724 7.433972 6.794464 3.604678 2.243443 2.261586 1.393168 0.000000 7.094380 2.736712 2.797151 4.528207 2.135794 1.101842 2.845623 2.615140 2.181780 3.439830 2.895487 2.826738 3.257915 4.271778 2.806187 3.794191 4.688219 5.756399 5.633537 0.000000 7.638335 3.155590 2.362929 4.963883 2.140767 1.100231 3.490078 2.739763 2.178829 2.680988 2.688475 4.134932 2.707382 4.158513 3.019996 4.358526 5.503756 6.587819 6.274953 1.772247 0.000000 10.691519 6.101875 6.373825 8.288919 2.134761 3.483488 1.104612 2.718085 4.059093 2.622976 5.585693 2.185765 4.128939 6.499009 6.546484 7.567750 8.292439 9.377771 9.334503 3.805679 4.261022 0.000000 10.278125 4.894778 5.679748 7.691876 2.136746 2.781913 1.102643 3.462158 2.685593 2.635858 4.218462 2.179922 4.731021 4.891288 5.649052 6.730153 7.329835 8.566358 8.713419 3.256601 3.730839 1.784052 0.000000 9.677263 6.282226 5.692716 7.504432 2.137027 3.450219 2.638407 1.104903 4.725237 2.732019 5.987455 3.282953 2.187401 7.273659 6.201810 7.166195 8.151808 9.020538 8.633386 3.603979 3.739188 2.356063 3.625660 0.000000 8.005675 5.032529 4.492036 5.891669 2.139724 2.695204 2.724888 1.101674 4.101632 3.441138 5.123670 2.679090 2.174011 6.494926 4.822112 5.589516 6.521205 7.308575 6.938401 2.320537 3.077475 3.081261 3.722197 1.789942 0.000000 8.739063 2.755616 4.212324 6.055234 2.987115 2.199128 2.864793 4.315740 1.105762 3.732057 2.172254 3.109816 5.216995 2.748533 3.830672 4.869926 5.326885 6.679157 7.001261 2.479664 3.097889 3.916028 2.347595 4.993805 4.300092 0.000000 9.457219 3.428458 4.193073 6.658050 2.821380 2.200499 3.259581 4.292703 1.106900 2.799866 2.144001 4.177097 4.864473 2.770297 4.261281 5.593937 6.323153 7.677578 7.800195 3.104775 2.622311 4.081040 2.657689 4.933005 4.694595 1.788055 0.000000 9.876373 5.293974 4.604516 7.279400 2.158743 2.674390 3.447016 2.823738 3.389480 1.098741 4.364453 4.741111 2.774559 5.501582 5.358117 6.724080 7.846262 8.953726 8.611894 3.637833 2.367897 3.665965 3.608795 3.227106 3.789421 4.212315 3.029236 0.000000 10.947058 6.366984 5.992266 8.431665 2.153002 3.467508 2.761278 2.660472 4.186564 1.101243 5.518813 4.189987 3.238961 6.550338 6.578224 7.845958 8.855044 9.957449 9.687152 4.251029 3.642119 2.434321 3.072335 2.419563 3.667740 4.639290 3.824538 1.800717 0.000000 10.697619 5.306788 5.409741 7.993282 2.157692 2.837201 2.636252 3.469467 2.893632 1.099552 4.202786 4.103669 4.104837 4.990437 5.815592 7.166245 8.061209 9.309995 9.227593 3.837809 3.147302 2.860880 2.313115 3.671010 4.267944 3.378063 2.224382 1.796259 1.795121 0.000000 7.657878 2.114778 2.389510 4.869247 4.156002 2.775173 5.074330 5.132304 2.186872 4.401540 1.107043 5.596633 5.127592 2.191662 2.515979 3.887500 4.777898 6.050082 6.046324 3.271057 2.459833 6.010869 4.815170 6.091085 5.330994 3.088657 2.489597 4.061138 5.497623 4.276328 0.000000 8.363831 4.015718 4.962292 6.077419 2.906056 2.825319 2.208928 3.495299 3.138250 4.286094 4.205048 1.102963 4.781042 5.079169 4.580592 5.200539 5.590065 6.638098 6.855150 2.304406 3.864542 3.121341 2.571168 3.981348 2.951097 2.527254 3.920999 4.982808 4.808243 4.421954 4.987577 0.000000 8.965310 5.490884 5.841264 6.916990 2.961861 3.592716 2.212210 2.844737 4.417827 4.316162 5.633070 1.101769 4.279361 6.680869 5.739382 6.335780 6.879108 7.736764 7.722222 3.122162 4.463310 2.539993 3.116557 2.928021 2.195778 4.052309 5.029945 5.079185 4.452722 4.752153 6.217729 1.795208 0.000000 10.027395 5.670523 6.613203 7.828013 3.528368 4.085883 2.142691 4.079160 4.308821 4.625600 5.614101 1.104300 5.580483 6.304871 6.319461 6.973173 7.305478 8.329021 8.576218 3.850775 5.139496 2.510912 2.459239 4.090227 3.715370 3.596861 4.760899 5.569569 4.809921 4.656106 6.396806 1.774065 1.771120 0.000000 7.400078 4.848372 3.240568 5.195635 2.937256 2.819314 4.362720 2.212113 4.263652 3.488711 4.772173 4.840051 1.102413 6.284276 4.178220 5.161809 6.442738 7.179578 6.496080 2.893783 2.180907 4.785953 5.039194 3.123988 2.543532 5.011066 4.686897 3.032562 3.958773 4.420008 4.430051 4.822047 4.660314 5.928193 0.000000 9.184817 6.145084 4.769532 6.975010 2.941647 3.555487 4.319759 2.213349 4.876529 2.792765 5.698349 5.211000 1.102307 7.096462 5.721614 6.844508 8.098134 8.924152 8.287047 4.005765 3.046353 4.363144 4.979899 2.558749 3.113970 5.630124 4.934450 2.285175 2.839478 3.851372 5.325848 5.526171 5.057399 6.183446 1.798867 0.000000 8.335323 6.389291 4.933599 6.479906 3.529672 4.055236 4.670939 2.139728 5.573784 4.036971 6.345700 5.073705 1.104566 7.836354 5.764671 6.586331 7.790639 8.400151 7.658573 4.023693 3.721140 4.732478 5.575392 2.487606 2.471314 6.149907 5.935629 3.812845 4.033108 5.115288 6.115330 5.364407 4.576607 6.078215 1.770960 1.770800 0.000000 8.307753 2.656456 4.274556 5.745340 6.074287 4.716488 6.510523 7.235001 3.516338 6.401012 2.173170 6.760101 7.493769 1.102081 3.682602 4.472526 4.666115 6.012971 6.513999 4.974812 4.793018 7.530481 5.963012 8.144496 7.258613 3.764891 3.769222 6.291506 7.486963 5.965223 2.515198 5.947952 7.564964 7.281271 6.818881 7.764577 8.461706 0.000000 8.824794 2.674455 4.789707 6.228956 5.381273 4.231783 5.411392 6.669364 2.826176 5.865654 2.185439 5.525386 7.285635 1.103838 4.061489 4.839947 4.887787 6.312626 6.951287 4.427844 4.712084 6.433620 4.749806 7.457480 6.616746 2.557592 3.159050 6.067489 6.875489 5.326784 3.111330 4.729658 6.444987 5.855255 6.806600 7.638757 8.248618 1.787347 0.000000 9.607505 3.401868 4.835659 6.883594 5.302791 4.256276 5.623065 6.681239 2.824491 5.323441 2.177975 6.188111 7.077976 1.104972 4.527455 5.626680 6.007530 7.416318 7.820271 4.837388 4.451906 6.525577 4.885390 7.436260 6.910157 3.100394 2.577858 5.329150 6.354116 4.663895 2.557259 5.602916 7.110069 6.620577 6.620934 7.177834 8.134606 1.785770 1.793583 0.000000 5.165722 2.804462 4.279086 3.345778 6.880413 5.490020 7.145643 7.411241 5.129145 7.969805 4.195739 6.526499 7.752541 4.419024 3.036650 2.212321 1.087527 2.263387 3.317937 4.852372 5.743619 8.230907 7.097468 8.398658 6.835175 4.973663 6.098113 8.000848 8.935646 7.979375 4.766069 5.438374 6.913956 7.072447 6.967176 8.517221 8.334719 4.167268 4.201181 5.523145 0.000000 3.341733 5.189893 5.746980 3.345162 8.836279 7.529130 9.204377 8.963388 7.550797 10.044011 6.663303 8.389199 9.088031 7.078078 4.760017 3.339680 2.269221 1.086721 2.215298 6.701014 7.621180 10.220874 9.383076 9.952467 8.217257 7.474933 8.575915 9.981480 10.933543 10.258204 7.009373 7.357057 8.472515 8.981977 8.228338 9.970266 9.395613 6.707972 6.949905 8.173805 2.754754 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H23BrNO3(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.144811"
                                 y3="-1.073679"
                                 z3="-0.026396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.495557"
                                 y3="1.91248"
                                 z3="-0.018406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.075932"
                                 y3="0.194796"
                                 z3="-1.573491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.5321"
                                 y3="-0.100339"
                                 z3="-0.421243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.911736"
                                 y3="-0.982008"
                                 z3="0.072514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.696303"
                                 y3="-0.0734"
                                 z3="-0.226228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.557563"
                                 y3="-0.652208"
                                 z3="1.445944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.437732"
                                 y3="-2.464638"
                                 z3="0.077193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.948648"
                                 y3="1.439416"
                                 z3="-0.103129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.985077"
                                 y3="-0.796212"
                                 z3="-0.996122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.779119"
                                 y3="2.251943"
                                 z3="-0.720126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.63416"
                                 y3="-0.790874"
                                 z3="2.661341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.868769"
                                 y3="-2.979502"
                                 z3="-1.250438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.963977"
                                 y3="3.761202"
                                 z3="-0.553777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.321653"
                                 y3="0.930553"
                                 z3="-0.632883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.633344"
                                 y3="0.916076"
                                 z3="-0.004857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.257876"
                                 y3="1.728609"
                                 z3="0.943459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.587144"
                                 y3="1.222725"
                                 z3="1.137519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.709174"
                                 y3="0.119842"
                                 z3="0.295097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.898946"
                                 y3="-0.386352"
                                 z3="0.466837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.358227"
                                 y3="-0.320702"
                                 z3="-1.243604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.429193"
                                 y3="-1.324977"
                                 z3="1.534328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.934756"
                                 y3="0.380503"
                                 z3="1.361962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.318161"
                                 y3="-3.056472"
                                 z3="0.386041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.67509"
                                 y3="-2.535944"
                                 z3="0.869013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.068975"
                                 y3="1.745252"
                                 z3="0.952662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.86109"
                                 y3="1.744724"
                                 z3="-0.650364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.531974"
                                 y3="-0.886531"
                                 z3="-1.993003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.758826"
                                 y3="-1.568813"
                                 z3="-0.865215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.441996"
                                 y3="0.197987"
                                 z3="-0.887459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.656844"
                                 y3="1.97408"
                                 z3="-1.784731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.742212"
                                 y3="-0.145182"
                                 z3="2.597806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.313895"
                                 y3="-1.828566"
                                 z3="2.847139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.203111"
                                 y3="-0.468191"
                                 z3="3.551087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.962144"
                                 y3="-2.440252"
                                 z3="-1.570681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.605739"
                                 y3="-2.974153"
                                 z3="-2.07015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.574032"
                                 y3="-4.032604"
                                 z3="-1.094961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.114105"
                                 y3="4.301681"
                                 z3="-1.001196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.027574"
                                 y3="4.039387"
                                 z3="0.512537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.886981"
                                 y3="4.095908"
                                 z3="-1.060728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.808885"
                                 y3="2.592517"
                                 z3="1.428005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.356811"
                                 y3="1.612845"
                                 z3="1.798111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 23 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.0586999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23BrNO3/c1-5-16(4,6-2)10-9-11(3)18-14(17)12-7-8-13(15)19-12/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,10,7,8,17,18,9,6,11,16,19,15,1,5,3,2,4/E:(1,2)(5,6)/CRV:7.3,8.3,12.3,13.3,14.3,16.4,17.1/rA:42BrOO1ON4CCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s5;s2s9;s7;s8;s11;s2s3;s4s15;s16;s17;s1s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4573684 0.1099654 0.0985567</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= 12720 NPrTT= 62934 LenC2= 11417 LenP2D= 35807.</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= 237 RedAO= T EigKep= 1.47D-03 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 230 230 230 231 231 MxSgAt= 42 MxSgA2= 42.</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">-839.360405638722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.316573629022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043832009700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.608232293587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291658664565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.627838521708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019606228121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.750532939087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122694417380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.758104487229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007571548142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760293259351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002188772122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760665951310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372691959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760674806131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008854821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760675643336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000837206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760675962429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760675966806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760675967568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760675967622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.760675967634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-839.760675968</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.268197651827e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.884752010241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742414726320e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      190381 IEndB=      190381 NGot=   402653184 MDV=   402535850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535850 LenY=   402479240</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652523 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 800000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.37D+02 1.69D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 128 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.93D+01 2.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.58D-01 2.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.59D-04 3.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 7.05D-08 5.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.77D-12 2.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 8.33D-16 2.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 577 with 129 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 189.76 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">251.535 -28.907 175.098 14.823 15.505 142.642</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.033 -53.736 293.154 45.555 55.847 265.367</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">PT5011.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 13:53:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.94278 -18.90968 -18.86575 -14.26685 -10.13984 -10.10592 -10.09926 -10.09580 -10.08977 -10.08537 -10.08313 -10.07377 -10.04545 -10.03583 -10.02787 -10.02742 -10.02019 -9.99663 -1.13702 -1.10740 -1.06570 -1.03447 -0.87480 -0.87009 -0.85727 -0.84802 -0.84125 -0.81674 -0.79004 -0.77601 -0.73637 -0.72242 -0.69717 -0.67191 -0.66144 -0.63647 -0.61833 -0.60744 -0.60292 -0.59661 -0.59091 -0.56330 -0.55245 -0.53381 -0.53188 -0.52096 -0.51967 -0.51306 -0.51165 -0.50379 -0.49435 -0.49043 -0.48656 -0.48312 -0.47404 -0.47262 -0.46881 -0.46682 -0.46162 -0.45983 -0.45336 -0.44709 -0.44594 -0.43236 -0.42777 -0.40359 -0.37873 -0.36526 -0.35980 -0.35567 -0.33734 -0.30723</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.19098 -0.13618 -0.11475 -0.10997 -0.07894 -0.07655 -0.07198 -0.06943 -0.05984 -0.05599 -0.05476 -0.05279 -0.04104 -0.02968 -0.02317 -0.02075 -0.01570 -0.01359 -0.01155 -0.00789 0.00172 0.00772 0.01068 0.01123 0.02303 0.02459 0.02838 0.02950 0.03994 0.04067 0.04320 0.05275 0.05713 0.05819 0.06240 0.06941 0.07525 0.08091 0.08781 0.09023 0.09581 0.10201 0.10633 0.11322 0.12178 0.13155 0.13438 0.14943 0.15574 0.15952 0.16720 0.17316 0.17663 0.17960 0.18267 0.19564 0.20070 0.20859 0.21278 0.22474 0.22993 0.23869 0.24205 0.24622 0.25002 0.25552 0.26039 0.26984 0.27440 0.28763 0.29311 0.29930 0.30425 0.30561 0.31432 0.32469 0.33503 0.34245 0.35130 0.36571 0.37380 0.37790 0.38012 0.38496 0.38620 0.40182 0.42894 0.44189 0.46751 0.47360 0.49041 0.51344 0.53669 0.58096 0.59880 0.60311 0.62531 0.63558 0.65877 0.66605 0.68695 0.71586 0.72277 0.72748 0.75825 0.77428 0.78222 0.79467 0.79596 0.80866 0.82261 0.83492 0.84617 0.86148 0.87369 0.87893 0.90515 0.90943 0.92749 0.92897 0.93893 0.95332 0.96835 0.97753 0.99615 1.00379 1.01139 1.02627 1.03595 1.04979 1.07037 1.08162 1.09017 1.11490 1.12598 1.16483 1.17696 1.18542 1.21578 1.25100 1.26456 1.32297 1.45237 1.60735 1.61063 1.67217 7.95150 22.18731 22.29902 22.31482 22.38347 22.41448 22.42574 22.43819 22.46659 22.48707 22.49759 22.52396 22.53241 22.53328 22.61331 31.32681 41.39778 41.43076 41.45330</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.136534 -0.292404 -0.256013 -0.178381 -0.116290 -0.343819 -0.295220 -0.296223 -0.405319 -0.576701 -0.011422 -0.698702 -0.708616 -0.693207 0.201178 0.183194 -0.320614 -0.172250 -0.082760 0.268554 0.305514 0.252456 0.263680 0.251499 0.265128 0.235990 0.218055 0.277131 0.262583 0.257360 0.256705 0.246542 0.247302 0.266694 0.271227 0.241251 0.265422 0.254482 0.228703 0.218256 0.288754 0.283749</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.136534 -0.292404 -0.256013 -0.178381 -0.116290 0.230249 0.220915 0.220404 0.048726 0.220373 0.245283 0.061835 0.069283 0.008234 0.201178 0.183194 -0.031860 0.111499 -0.082760</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.99330476e+00 -4.91524500e-01 1.15250447e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51535174e+02 -2.89071521e+01 1.75098425e+02 1.48226003e+01 1.55048591e+01 1.42641677e+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">-17.0627 -4.1378 -0.0003 -0.0001 0.0003 5.8828 9.0729 23.8445 29.2823</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">-11.7246 22.9025 29.0233 48.5724 67.5530 74.2416 91.2455 111.2398 114.3839 142.1703 152.1603 158.9365 183.9769 203.3181 208.6661 228.4534 239.3800 250.3972 261.5372 280.8711 310.0812 314.9988 321.0989 356.1386 372.1397 412.7417 435.4534 455.0349 475.9744 484.2620 506.4434 530.5727 584.2953 606.1867 692.6982 703.9256 754.7033 768.5689 780.3366 804.3019 807.3659 816.4540 841.1568 886.1982 891.9492 901.3728 903.5517 920.9081 938.9461 977.3179 1008.2303 1017.3495 1023.1298 1042.3161 1056.0964 1067.8168 1074.1695 1091.7428 1100.1073 1122.0002 1134.6839 1143.5278 1160.9700 1182.0526 1187.8072 1204.7915 1242.4933 1261.1630 1276.5234 1289.4069 1311.0600 1330.7758 1333.2406 1337.3603 1358.2814 1362.0760 1368.7669 1389.3210 1399.5073 1408.5353 1421.3880 1438.6857 1442.7282 1451.0857 1461.5260 1462.4493 1466.5456 1474.5600 1477.1399 1478.3059 1482.4711 1487.7196 1490.7911 1494.1967 1497.2147 1527.1419 1640.7266 2995.3274 2999.0112 3006.6228 3007.1837 3018.0671 3026.8691 3027.8854 3032.7375 3051.9187 3060.8306 3087.5938 3093.5990 3094.5981 3095.7515 3097.8082 3111.8247 3117.6631 3121.9234 3127.2371 3142.2801 3156.9509 3238.9698 3256.4939</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.6567 4.0578 5.3696 3.4204 6.8276 3.7469 2.3406 1.8029 4.8797 6.5673 2.2233 3.5323 2.0270 1.3205 1.7485 1.5821 3.3943 2.4933 2.0037 1.5746 4.2244 2.4441 2.7322 2.8870 2.6224 4.1596 3.7308 3.3272 2.7260 3.1883 4.6183 2.5207 6.5537 4.7606 3.1928 7.0499 5.6888 1.6655 1.7185 1.4878 1.5821 1.2570 1.7899 2.6169 7.3293 5.8033 1.3987 2.2832 1.9175 1.5586 1.7781 2.1171 2.0216 3.3016 3.5337 1.9269 1.7911 3.5739 1.9993 1.8375 2.2558 1.7925 1.9014 2.0100 1.5574 1.7842 1.3410 5.4099 1.2254 1.1394 1.1705 1.8246 1.3853 1.8613 1.2799 1.2618 1.3150 1.2859 1.2210 1.2060 1.1895 1.1701 6.7969 1.0877 1.0595 1.0635 1.0634 1.0622 1.0501 1.0490 1.0588 1.0527 1.0589 1.0785 1.0579 6.4386 10.6739 1.0543 1.0417 1.0377 1.0377 1.0861 1.0606 1.0578 1.0372 1.0619 1.1004 1.1044 1.1000 1.0994 1.0983 1.1008 1.1002 1.1026 1.1037 1.1051 1.1040 1.1044 1.0950 1.1049</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0003 0.0013 0.0027 0.0048 0.0184 0.0122 0.0115 0.0131 0.0376 0.0782 0.0303 0.0526 0.0404 0.0322 0.0449 0.0487 0.1146 0.0921 0.0808 0.0732 0.2393 0.1429 0.1660 0.2157 0.2140 0.4175 0.4168 0.4059 0.3639 0.4405 0.6979 0.4181 1.3183 1.0307 0.9026 2.0582 1.9091 0.5796 0.6166 0.5671 0.6076 0.4937 0.7462 1.2109 3.4355 2.7780 0.6728 1.1408 0.9960 0.8771 1.0649 1.2910 1.2469 2.1133 2.3221 1.2945 1.2176 2.5097 1.4256 1.3629 1.7112 1.3810 1.5100 1.6547 1.2946 1.5259 1.2198 5.0697 1.1765 1.1161 1.1854 1.9038 1.4508 1.9614 1.3912 1.3793 1.4516 1.4624 1.4091 1.4098 1.4160 1.4270 8.3355 1.3494 1.3334 1.3401 1.3476 1.3608 1.3500 1.3506 1.3709 1.3727 1.3866 1.4187 1.3972 8.8471 16.9295 5.5732 5.5204 5.5270 5.5292 5.8286 5.7253 5.7139 5.6206 5.8276 6.0740 6.2033 6.2025 6.2031 6.2015 6.2238 6.2768 6.3144 6.3377 6.3676 6.4223 6.4851 6.7680 6.9036</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.6293 1.5788 0.7895 3.3743 2.6218 2.7283 4.3025 0.7636 2.3867 0.2052 0.4032 0.3083 5.0242 0.3211 2.0560 0.4483 1.7613 6.8004 2.5914 2.0841 0.4853 0.7773 1.1720 0.1596 0.8364 5.9930 2.4758 7.9208 2.6286 3.0019 1.0152 1.5905 2.7937 0.6003 1.8825 22.9370 9.6650 9.2868 19.2360 7.2725 24.1851 55.9358 4.0853 15.0971 32.4693 38.2748 1.9530 22.4730 15.2005 11.7296 85.2703 25.3039 31.3874 435.0904 90.8444 8.8328 0.0765 38.9374 6.1666 4.5898 11.3003 5.6856 16.2096 17.9683 15.3617 1.3805 3.0021 133.3618 8.2494 1.7109 4.8464 10.0866 0.1639 9.3829 12.8481 9.9705 1.2046 5.4346 19.8696 29.0026 24.4161 41.7721 392.1706 7.4204 9.3464 13.1194 9.9180 14.3045 22.0848 34.3022 5.4288 2.1033 71.2981 13.2110 23.9418 23.5872 450.8017 7.6886 22.7816 2.7637 4.3406 2.9509 5.6223 10.2264 9.9431 3.3563 13.5495 0.4567 4.2513 22.2161 6.9702 3.3973 15.9800 23.3653 22.7474 4.8399 7.6208 3.9461 0.0494 2.9622</array>
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</module>
