<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125252</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-6.3004"
                        y3="3.7390"
                        z3="-0.7134"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0931"
                        y3="-4.2237"
                        z3="-0.3681"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8771"
                        y3="-2.2902"
                        z3="-0.7021"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.5954"
                        y3="0.7309"
                        z3="-1.3624"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.8060"
                        y3="-0.9146"
                        z3="1.1212"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.2127"
                        y3="0.5361"
                        z3="0.9216"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.7902"
                        y3="1.5575"
                        z3="-0.8002"/>
                  <atom elementType="N" id="a8" x3="7.5773" y3="2.5577" z3="1.1296"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7588"
                        y3="0.1383"
                        z3="0.7390"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.1751"
                        y3="-0.4577"
                        z3="0.8469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9145"
                        y3="-2.0476"
                        z3="0.2200"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5721"
                        y3="1.3145"
                        z3="1.7073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4465"
                        y3="0.5848"
                        z3="-0.6968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.9445"
                        y3="-3.1721"
                        z3="0.5901"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5172"
                        y3="-2.7297"
                        z3="0.6040"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.8433"
                        y3="1.0532"
                        z3="-0.2018"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.8284"
                        y3="-1.3085"
                        z3="-0.7804"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7885"
                        y3="-0.2089"
                        z3="0.1236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7404"
                        y3="0.6800"
                        z3="-0.9524"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8134"
                        y3="-1.2222"
                        z3="0.2101"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.8050"
                        y3="-0.4076"
                        z3="-1.8431"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.7620"
                        y3="0.6057"
                        z3="-1.9502"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.8799"
                        y3="2.0924"
                        z3="0.1295"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.9027"
                        y3="0.1659"
                        z3="0.9254"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.4982"
                        y3="1.2551"
                        z3="0.3318"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.6420"
                        y3="1.9717"
                        z3="0.7707"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2810"
                        y3="-1.0495"
                        z3="1.7650"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4163"
                        y3="-1.1110"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.9797"
                        y3="-1.2162"
                        z3="2.0797"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7073"
                        y3="-1.7796"
                        z3="-0.8210"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.9093"
                        y3="-2.5050"
                        z3="0.2285"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.5333"
                        y3="1.6668"
                        z3="1.7027"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.1992"
                        y3="2.1710"
                        z3="1.4357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8198"
                        y3="1.0300"
                        z3="2.7367"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.9422"
                        y3="1.5380"
                        z3="-0.9172"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.3727"
                        y3="0.7550"
                        z3="-0.8420"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.7923"
                        y3="-0.1207"
                        z3="-1.4595"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2078"
                        y3="-3.5849"
                        z3="1.5707"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.6441"
                        y3="-1.9511"
                        z3="1.3657"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.1524"
                        y3="-3.5875"
                        z3="0.8553"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.4817"
                        y3="0.8688"
                        z3="1.8429"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.8052"
                        y3="-3.8815"
                        z3="-1.2318"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8771"
                        y3="-1.9274"
                        z3="1.0325"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.0319"
                        y3="-0.4872"
                        z3="-2.6039"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.7427"
                        y3="1.3070"
                        z3="-2.7776"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.9747"
                        y3="2.2860"
                        z3="1.1995"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.8466"
                        y3="1.8116"
                        z3="-0.2936"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.2284"
                        y3="-0.3149"
                        z3="1.8386"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.0034"
                        y3="2.3144"
                        z3="-1.4355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 Br 1 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.1215999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23BrN4O3/c1-18(2,11-21-17(25)7-19)22-9-14(24)10-26-15-3-4-16-12(6-15)5-13(8-20)23-16/h3-6,14,21-24H,7,9-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,22,24,20,23,26,11,15,10,18,25,14,17,19,16,9,1,8,6,5,7,2,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.2,12.3,13.3,15.3,16.3,17.3,20.1,25.1/rA:49BrOOO1NNNN1CCCCCCCC3C3C3C3C3C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s9;s9;s2s11;s3s14;s4s6;s3;;s7s18;s17s18;s17;s19s21;s1s16;s18;s7s24;s8s25;s10;s10;s5;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s6;s2;s20;s21;s22;s23;s23;s24;s7;/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-32571.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=000125252.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000125252</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">79 16 16 16 14 14 14 14 12 12 12 12 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="49">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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="49">3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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="50">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 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">23 14 42 15 17 16 9 11 29 10 16 41 19 25 49 26 10 12 13 27 28 14 30 31 32 33 34 35 36 37 15 38 39 40 23 20 21 19 20 24 22 43 22 44 45 46 47 25 48 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.9385 1.4304 0.9726 1.4243 1.3692 1.2298 1.4705 1.4518 1.0197 1.4387 1.3882 1.0158 1.3767 1.369 1.0109 1.1606 1.5404 1.5349 1.5357 1.0974 1.0958 1.5305 1.0947 1.0949 1.0969 1.0957 1.0963 1.0968 1.0969 1.095 1.5272 1.096 1.0966 1.0966 1.5047 1.3996 1.3934 1.3965 1.4089 1.423 1.3994 1.0852 1.3979 1.0876 1.0848 1.0915 1.092 1.376 1.0822 1.4193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">14 15 9 9 11 10 10 16 19 19 25 5 5 5 10 10 12 6 6 6 9 9 27 5 5 5 14 14 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 11 11 15 3 3 3 14 14 39 4 4 6 3 3 20 19 19 20 7 7 18 17 17 18 17 17 22 19 19 21 1 1 1 16 16 46 18 18 25 7 7 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">42 17 11 29 29 16 41 41 25 49 49 10 12 13 12 13 13 9 27 28 27 28 28 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 15 38 15 38 38 14 39 40 39 40 40 6 23 23 20 21 21 20 24 24 18 22 22 18 43 43 22 44 44 21 45 45 16 46 47 46 47 47 25 48 48 24 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">107.7855 116.6946 110.4274 110.2242 109.8728 122.8819 117.6665 119.4506 110.1813 124.6515 125.1673 107.4874 107.8121 108.6269 111.3551 111.4053 110.0157 113.5459 105.0386 107.048 110.8533 112.2712 107.647 112.0818 112.6494 112.8982 106.8498 105.4867 106.3561 111.018 111.9017 111.4692 106.8519 107.5323 107.835 110.4052 111.5901 113.5575 106.3202 106.0965 108.4774 108.1995 108.5712 107.3062 113.3256 109.9267 109.3218 108.8374 112.8695 107.7683 108.8293 109.2621 109.2205 125.0676 121.8472 113.08 119.5187 119.703 120.7783 118.767 107.0657 134.1673 107.1138 130.2262 122.66 119.2081 122.5181 118.2456 121.0384 119.8767 119.0848 117.5482 121.4626 120.9892 106.5564 107.5517 108.3373 113.4634 110.3018 110.3992 107.7155 126.4493 125.8352 107.9238 124.1219 127.9542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9994</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0013</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">42 42 42 17 17 17 15 15 11 11 11 29 29 29 9 9 9 29 29 29 16 16 16 41 41 41 10 10 41 41 25 25 49 49 19 19 49 49 5 5 5 12 12 12 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 10 10 10 12 12 12 5 5 5 30 30 30 31 31 31 2 2 2 11 11 11 38 38 38 4 4 4 6 6 6 3 3 21 21 3 3 20 20 20 20 24 24 19 19 24 24 19 19 20 20 7 7 18 18 17 17 44 44 18 18 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">14 14 14 15 15 15 17 17 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 16 16 16 16 19 19 19 19 25 25 25 25 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">11 15 38 14 39 40 20 21 10 12 13 10 12 13 14 30 31 14 30 31 9 27 28 9 27 28 4 23 4 23 18 22 18 22 24 26 24 26 6 27 28 6 27 28 6 27 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 15 38 2 15 38 2 15 38 3 39 40 3 39 40 3 39 40 1 46 47 1 46 47 18 43 18 43 22 44 22 44 7 22 7 22 17 43 17 43 25 48 25 48 21 45 21 45 19 45 19 45 7 26 7 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">65.087 -58.2912 -176.344 149.2999 28.3689 -92.3183 29.9727 -150.0012 61.0916 -178.76 -59.5717 -60.4951 59.6533 178.8416 -179.5901 59.8638 -60.6329 -57.7957 -178.3418 61.1615 89.998 -148.7264 -34.4765 -89.6331 31.6425 145.8924 -0.0033 -179.1836 179.6215 0.4412 -0.0116 -179.9985 179.9865 -0.0004 0.0208 179.9328 -179.9773 -0.0653 161.3249 43.3639 -77.0711 43.4497 -74.5113 165.0537 -79.7808 162.2582 41.8232 56.3654 175.6527 -63.4948 174.0445 -66.6682 54.1842 -61.9351 57.3523 178.2047 -164.5302 -46.5186 76.4633 77.2582 -164.7302 -41.7483 -46.7331 71.2785 -165.7396 -178.3608 -57.906 64.7497 -54.5062 65.9486 -171.3958 58.401 178.8558 -58.4885 58.8549 -177.7658 -58.5824 -61.3889 61.9904 -178.8262 175.6211 -60.9996 58.1838 -60.708 -178.8725 56.675 118.5022 0.3377 -124.1148 -179.9538 2.0099 0.0198 -178.0165 179.9678 0.0691 -0.0058 -179.9045 -179.9945 -0.0064 -0.0018 179.9863 -0.0137 178.1066 179.996 -1.8837 0.0143 -179.9843 -179.9946 0.0068 -179.9948 -0.0433 0.0201 179.9716 -0.0139 -179.9656 179.8856 -0.0661 -0.0214 -179.929 179.9772 0.0696</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">269</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 20301 NPrTT= 102526 LenC2= 16287 LenP2D= 49570.</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= 307 RedAO= T EigKep= 3.78D-04 NBF= 307</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307</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 25 out of a maximum of 269</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="141">0.00060 0.00154 0.00265 0.00316 0.00389 0.00408 0.00438 0.00517 0.00607 0.00954 0.01222 0.01433 0.01831 0.01927 0.01941 0.02007 0.02019 0.02035 0.02047 0.02063 0.02089 0.02107 0.02114 0.02137 0.02144 0.02156 0.02283 0.03767 0.03817 0.04076 0.04180 0.04461 0.04780 0.05037 0.05330 0.05407 0.05452 0.05483 0.05607 0.05615 0.05641 0.05731 0.05778 0.05962 0.06123 0.06798 0.07343 0.07495 0.08081 0.09102 0.09954 0.10958 0.12650 0.12934 0.13065 0.13305 0.15108 0.15293 0.15485 0.15741 0.15814 0.15963 0.15998 0.15999 0.16000 0.16001 0.16008 0.16009 0.16053 0.16094 0.16136 0.16411 0.16565 0.16709 0.17035 0.20225 0.21412 0.22022 0.22247 0.22435 0.23068 0.23341 0.23588 0.23803 0.23924 0.24182 0.24508 0.24704 0.25083 0.25438 0.28141 0.28436 0.29006 0.29255 0.29776 0.30402 0.30622 0.33706 0.33994 0.34028 0.34040 0.34056 0.34070 0.34111 0.34158 0.34163 0.34204 0.34243 0.34269 0.34518 0.34562 0.34901 0.35089 0.35369 0.35410 0.35728 0.36840 0.38454 0.38910 0.39767 0.39971 0.40968 0.41457 0.41840 0.42166 0.42669 0.44153 0.44462 0.45079 0.45294 0.45816 0.45941 0.46138 0.47013 0.48230 0.48593 0.50039 0.51363 0.52850 0.90338 1.24045</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.91179263D-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">0.00081568 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">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 R43 R44 R45 R46 R47 R48 R49 R50 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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</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">0.000074 0.000008 0.003757 0.000816</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">-6.282020e-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="50">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 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">23 14 42 15 17 16 9 11 29 10 16 41 19 25 49 26 10 12 13 27 28 14 30 31 32 33 34 35 36 37 15 38 39 40 23 20 21 19 20 24 22 43 22 44 45 46 47 25 48 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.0435 1.4693 0.9932 1.4779 1.4064 1.2726 1.4928 1.4796 1.029 1.4708 1.3692 1.0238 1.3954 1.4095 1.0181 1.1983 1.5734 1.5478 1.5467 1.1087 1.1041 1.5509 1.1035 1.1116 1.1038 1.1048 1.1084 1.1041 1.104 1.1036 1.5326 1.1058 1.1069 1.1075 1.5308 1.4062 1.4325 1.4407 1.4245 1.4391 1.4151 1.0929 1.4016 1.0941 1.0947 1.1003 1.0999 1.4057 1.088 1.4212</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">14 15 9 9 11 10 10 16 19 19 25 5 5 5 10 10 12 6 6 6 9 9 27 5 5 5 14 14 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 11 11 15 3 3 3 14 14 39 4 4 6 3 3 20 19 19 20 7 7 18 17 17 18 17 17 22 19 19 21 1 1 1 16 16 46 18 18 25 7 7 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">42 17 11 29 29 16 41 41 25 49 49 10 12 13 12 13 13 9 27 28 27 28 28 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 15 38 15 38 38 14 39 40 39 40 40 6 23 23 20 21 21 20 24 24 18 22 22 18 43 43 22 44 44 21 45 45 16 46 47 46 47 47 25 48 48 24 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">107.0192 118.0442 120.0384 111.2214 112.0352 122.5193 119.4278 118.0526 108.9369 126.2809 124.7823 109.665 106.5899 110.3857 110.0844 110.4157 109.628 114.9034 108.7915 106.6839 108.4686 109.4061 108.417 110.465 109.1835 114.1881 108.3201 107.1422 107.3449 109.799 111.3405 111.3635 107.9649 108.09 108.1605 110.3151 109.774 112.2303 108.6065 107.3195 108.4923 110.7066 110.8046 104.7977 112.2758 109.475 108.4803 105.4553 110.3097 109.3351 109.8616 110.7633 110.9756 124.6996 116.116 119.1826 124.2509 114.0898 121.6591 119.8122 107.2062 132.9815 107.6831 130.4871 121.8298 117.9125 121.8751 120.2123 121.1424 117.9803 120.8771 117.6437 121.8864 120.4698 116.8823 105.2431 105.2901 109.5991 109.607 109.9917 107.2598 127.6926 125.0476 108.914 121.7317 129.3542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">49</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3235</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">42 42 42 17 17 17 15 15 11 11 11 29 29 29 9 9 9 29 29 29 16 16 16 41 41 41 10 10 41 41 25 25 49 49 19 19 49 49 5 5 5 12 12 12 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 10 10 10 12 12 12 5 5 5 30 30 30 31 31 31 2 2 2 11 11 11 38 38 38 4 4 4 6 6 6 3 3 21 21 3 3 20 20 20 20 24 24 19 19 24 24 19 19 20 20 7 7 18 18 17 17 44 44 18 18 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">14 14 14 15 15 15 17 17 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 16 16 16 16 19 19 19 19 25 25 25 25 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">11 15 38 14 39 40 20 21 10 12 13 10 12 13 14 30 31 14 30 31 9 27 28 9 27 28 4 23 4 23 18 22 18 22 24 26 24 26 6 27 28 6 27 28 6 27 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 15 38 2 15 38 2 15 38 3 39 40 3 39 40 3 39 40 1 46 47 1 46 47 18 43 18 43 22 44 22 44 7 22 7 22 17 43 17 43 25 48 25 48 21 45 21 45 19 45 19 45 7 26 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">77.4663 -47.7828 -164.5966 179.5836 61.0162 -61.2855 0.4778 -179.3563 58.4172 177.5594 -63.4522 -75.1689 43.9732 162.9616 150.3982 31.3815 -88.771 -76.3567 164.6266 44.4741 107.0017 -131.2025 -14.4355 -73.1945 48.6013 165.3683 0.1733 179.6701 -179.633 -0.1363 0.0046 179.9405 179.9995 -0.0645 -0.0019 -179.9615 -179.9969 0.0435 179.9715 58.0007 -60.0858 63.003 -58.9678 -177.0543 -58.177 179.8522 61.7657 58.8925 178.404 -60.7896 177.7612 -62.7274 58.0791 -60.5888 58.9226 179.7291 -175.4461 -55.8 64.9339 63.1288 -177.2251 -56.4912 -58.3222 61.324 -177.9421 169.9945 -65.591 54.9522 -70.4661 53.9485 174.4917 45.0504 169.4649 -69.9919 57.0516 175.918 -61.1254 -67.3086 51.5578 174.5144 171.575 -69.5586 53.3979 -178.2085 62.227 -58.5759 2.2522 -117.3122 121.8849 -179.8969 0.0586 -0.0748 179.8807 179.9341 0.0714 0.0952 -179.7675 179.9531 0.0105 -0.0055 -179.9482 0.0231 -179.9331 179.969 0.0128 0.0043 -179.9588 -179.9466 0.0903 -179.9211 -0.0166 0.0071 179.9116 -0.0583 -179.9643 179.8005 -0.1055 -0.0016 179.954 179.9627</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-6.3004"
                                 y3="3.7390"
                                 z3="-0.7134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0931"
                                 y3="-4.2237"
                                 z3="-0.3681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.8771"
                                 y3="-2.2902"
                                 z3="-0.7021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.5954"
                                 y3="0.7309"
                                 z3="-1.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.8060"
                                 y3="-0.9146"
                                 z3="1.1212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.2127"
                                 y3="0.5361"
                                 z3="0.9216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.7902"
                                 y3="1.5575"
                                 z3="-0.8002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="7.5773" y3="2.5577" z3="1.1296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7588"
                                 y3="0.1383"
                                 z3="0.7390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.1751"
                                 y3="-0.4577"
                                 z3="0.8469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9145"
                                 y3="-2.0476"
                                 z3="0.2200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5721"
                                 y3="1.3145"
                                 z3="1.7073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4465"
                                 y3="0.5848"
                                 z3="-0.6968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.9445"
                                 y3="-3.1721"
                                 z3="0.5901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5172"
                                 y3="-2.7297"
                                 z3="0.6040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.8433"
                                 y3="1.0532"
                                 z3="-0.2018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.8284"
                                 y3="-1.3085"
                                 z3="-0.7804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.7885"
                                 y3="-0.2089"
                                 z3="0.1236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.7404"
                                 y3="0.6800"
                                 z3="-0.9524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.8134"
                                 y3="-1.2222"
                                 z3="0.2101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.8050"
                                 y3="-0.4076"
                                 z3="-1.8431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.7620"
                                 y3="0.6057"
                                 z3="-1.9502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.8799"
                                 y3="2.0924"
                                 z3="0.1295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.9027"
                                 y3="0.1659"
                                 z3="0.9254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.4982"
                                 y3="1.2551"
                                 z3="0.3318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.6420"
                                 y3="1.9717"
                                 z3="0.7707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
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                                 id="a46"
                                 x3="-6.9747"
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                           </atom>
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                                 id="a47"
                                 x3="-7.8466"
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                           </atom>
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                                 id="a48"
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                                 y3="-0.3149"
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                                 id="a49"
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                                 y3="2.3144"
                                 z3="-1.4355">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 Br 1 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.1215999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23BrN4O3/c1-18(2,11-21-17(25)7-19)22-9-14(24)10-26-15-3-4-16-12(6-15)5-13(8-20)23-16/h3-6,14,21-24H,7,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,22,24,20,23,26,11,15,10,18,25,14,17,19,16,9,1,8,6,5,7,2,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.2,12.3,13.3,15.3,16.3,17.3,20.1,25.1/rA:49BrOOO1NNNN1CCCCCCCC3C3C3C3C3C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s9;s9;s2s11;s3s14;s4s6;s3;;s7s18;s17s18;s17;s19s21;s1s16;s18;s7s24;s8s25;s10;s10;s5;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s6;s2;s20;s21;s22;s23;s23;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2328236 0.0567113 0.0487990</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="307">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="307">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6681 -0.3917 3.1309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8385</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.6213 -182.2301 -153.3579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.6183 -39.8867 -10.0054</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.5515 -6.1603 22.7119 -6.6183 -39.8867 -10.0054</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-223.4086 -48.3874 16.3921 105.1151 -179.6588 62.2889 85.1910 -45.6722 -5.5879 -88.6765</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20987.4364 -4692.0404 -1085.7616 -305.2001 -1663.0879 642.3515 -15.6644 -217.6675 60.3974 -4414.4495 -3287.7073 -817.6185 -195.3545 -199.0177 263.0802</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-6.911731"
                                 y3="3.462404"
                                 z3="0.922874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.735997"
                                 y3="-4.307564"
                                 z3="-0.450215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.615937"
                                 y3="-1.873573"
                                 z3="-0.621833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.931558"
                                 y3="0.867624"
                                 z3="-1.765629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.37283"
                                 y3="-1.581171"
                                 z3="1.586104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.215703"
                                 y3="0.791124"
                                 z3="0.55634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                        <bondArray>
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                           <bond atomRefs2="a25 a26" order="S"/>
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                        <formula concise="C 18 H 23 Br 1 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.1215999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23BrN4O3/c1-18(2,11-21-17(25)7-19)22-9-14(24)10-26-15-3-4-16-12(6-15)5-13(8-20)23-16/h3-6,14,21-24H,7,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,22,24,20,23,26,11,15,10,18,25,14,17,19,16,9,1,8,6,5,7,2,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.2,12.3,13.3,15.3,16.3,17.3,20.1,25.1/rA:49BrOOO1NNNN1CCCCCCCC3C3C3C3C3C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s9;s9;s2s11;s3s14;s4s6;s3;;s7s18;s17s18;s17;s19s21;s1s16;s18;s7s24;s8s25;s10;s10;s5;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s6;s2;s20;s21;s22;s23;s23;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  </module>
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10.073541 4.893368 2.382117 6.906314 5.720921 7.652794 3.759260 7.209556 6.046110 6.920697 5.075745 7.141998 4.979491 4.761853 3.746589 7.595180 1.432453 2.825223 2.409822 2.478709 0.000000 10.827168 6.247182 3.691630 7.861238 6.931544 8.663713 2.552162 6.109659 7.134410 8.065834 6.414377 8.106808 5.921671 6.087428 4.936849 8.527110 2.468403 2.495659 1.415055 2.895399 1.401588 0.000000 2.043537 8.849563 8.182583 2.382890 6.184660 2.502429 11.262057 14.030245 4.839591 3.884114 6.619358 5.273412 4.695014 8.119400 8.501678 1.530837 8.743759 10.281977 10.257208 9.546683 8.728711 9.519969 0.000000 12.111207 7.558369 5.090528 10.073617 7.647270 10.082726 2.290690 3.673329 8.007976 9.387187 7.641102 8.395770 7.032905 6.963919 5.437560 10.357264 3.828454 1.439119 2.318029 2.625962 4.234831 3.669730 11.332492 0.000000 12.727832 8.583977 6.016662 10.649962 8.749095 10.872720 1.409508 2.619543 8.985329 10.292970 8.682346 9.427666 7.857452 8.090118 6.592100 11.000273 4.646808 2.290755 2.282623 3.698690 4.639497 3.672467 11.875217 1.405715 0.000000 13.790853 9.970814 7.429043 11.919231 10.056258 12.104717 2.472604 1.198325 10.247545 11.583774 10.059668 10.582405 9.107224 9.458496 7.945851 12.227287 6.065818 3.686652 3.633904 5.069143 6.027910 4.970520 13.023181 2.555316 1.421228 0.000000 4.982342 5.665001 6.060471 3.744919 2.721279 2.107852 10.772756 13.501080 2.193161 1.108650 3.354235 2.770455 3.511027 4.783471 5.669613 3.256545 7.131582 9.026907 9.522034 7.829579 7.762116 8.960797 4.521538 10.112627 11.099613 12.392354 0.000000 5.211467 4.946150 5.050583 2.427487 2.750781 2.077231 9.693297 12.691811 2.202078 1.104106 2.748517 3.511532 2.811890 4.295217 5.082754 2.540955 6.084079 8.142682 8.412672 7.013681 6.458479 7.661012 4.060387 9.361600 10.212694 11.550367 1.794881 0.000000 7.088303 4.110437 4.530215 5.527733 1.028991 4.199017 9.409921 11.890048 2.097421 2.849999 2.095338 2.528907 3.385320 2.857456 3.616895 5.299141 5.625599 7.361325 8.160448 6.041206 6.647748 7.864455 6.663045 8.336172 9.507851 10.787951 2.651774 3.248173 0.000000 7.353263 2.804721 2.568961 4.190946 2.116576 4.284051 7.724478 10.797068 2.676151 3.095621 1.103485 4.138425 2.697118 2.167647 2.739308 4.657278 3.764424 6.016822 6.364477 4.782656 4.319815 5.651611 6.145420 7.312594 8.223183 9.616940 3.682166 2.544095 2.979618 0.000000 7.713526 2.589394 3.857273 4.836356 2.184679 4.530239 9.320406 12.287670 3.136386 3.118209 1.111647 4.388705 3.912245 2.158057 3.485813 5.150478 5.213196 7.458243 7.948660 6.113851 5.911178 7.284975 6.675471 8.696506 9.722575 11.111748 3.142585 2.618953 2.438312 1.784614 0.000000 6.093249 6.236725 5.380582 5.797285 2.665032 4.107272 8.763715 10.776814 2.184307 3.520005 4.093474 1.103764 2.770233 4.808381 4.702269 5.205776 5.910210 6.922937 7.755218 5.932396 6.872006 7.748311 6.167808 7.607102 8.688469 9.791361 3.772181 4.355633 2.780137 4.411458 4.822230 0.000000 4.325550 7.150695 6.367039 4.789244 3.419733 2.802570 9.696466 11.866797 2.204730 2.837235 4.734361 1.104837 2.780521 5.852586 5.962339 3.912791 6.930648 8.088669 8.694320 7.175721 7.636258 8.501212 4.627739 8.856045 9.788839 10.888400 3.167143 3.851422 3.588632 4.854266 5.240787 1.786399 0.000000 5.519967 6.398493 6.251900 5.503107 2.706395 3.433531 10.313562 12.503926 2.207730 2.800990 4.109990 1.108417 3.507357 5.094333 5.505262 4.761502 7.070051 8.431238 9.208820 7.311721 7.988874 9.023992 5.741024 9.230497 10.329720 11.487708 2.553663 3.800405 2.360074 4.626569 4.442048 1.790714 1.792382 0.000000 4.654026 6.371266 4.957836 3.362761 3.452645 2.746934 7.881009 10.482002 2.190170 2.830352 4.156794 2.759333 1.104073 5.302278 5.157455 3.044936 5.312268 6.594354 6.850609 5.834321 5.639633 6.425251 3.942250 7.560184 8.269256 9.444370 3.829138 3.210649 4.233879 3.682602 4.838533 3.105671 2.551490 3.784670 0.000000 6.343413 5.318468 3.599086 4.693736 2.712431 4.080208 6.698124 9.229880 2.183165 3.522766 3.407800 2.775772 1.103970 4.116758 3.623971 4.598177 3.883546 5.095592 5.608195 4.209368 4.546694 5.385744 5.681549 6.048531 6.930719 8.154935 4.349803 3.805204 3.579122 3.073856 4.379688 2.558729 3.133459 3.796507 1.793188 0.000000 5.940335 4.827442 3.469021 3.206011 2.821586 3.352742 7.201188 10.174548 2.213931 2.805361 2.893652 3.509413 1.103561 3.976780 3.916139 3.497099 4.037166 5.809494 5.990299 4.884186 4.312414 5.337982 4.762816 7.002029 7.739730 9.048098 3.820318 2.605368 3.809647 2.117563 3.616633 3.799091 3.797256 4.383476 1.778275 1.791488 0.000000 9.471179 2.052212 3.356972 7.018413 2.699432 6.394220 8.592851 11.138539 4.182423 4.955469 2.184383 4.946157 4.831903 1.105818 2.155471 7.206222 4.583652 6.438233 7.295615 5.014832 5.737794 7.015005 8.692287 7.466023 8.686234 10.007473 4.923701 4.823194 2.662255 3.081393 2.550946 4.830458 6.011609 4.962787 5.911647 4.702187 4.798918 0.000000 8.852116 3.424892 2.131883 6.640962 2.660407 6.092160 6.412536 8.857131 3.611764 4.941281 2.741931 4.247369 3.515839 2.174080 1.106858 6.778292 2.781493 4.238490 5.193279 2.875915 4.102149 5.159719 8.115628 5.218835 6.429531 7.732382 5.361204 4.972944 3.226463 2.966314 3.790793 3.750422 5.140460 4.774042 4.542337 2.876549 3.632542 2.554381 0.000000 10.504071 2.751976 2.120072 7.869679 4.012344 7.591630 6.404375 8.850181 5.202443 6.327984 3.522276 5.957708 5.147132 2.186068 1.107526 8.196130 2.768681 4.227348 5.184152 2.861734 4.093894 5.151797 9.607854 5.208785 6.420905 7.724721 6.651200 6.145723 4.415441 3.784286 4.324950 5.503679 6.904203 6.345026 6.206683 4.593501 5.002804 2.460929 1.824664 0.000000 2.580046 7.637398 7.271293 3.230024 4.335127 1.023805 11.006397 13.573990 3.007771 2.165940 5.186872 3.005405 3.602932 6.650389 7.139665 2.059448 8.016826 9.574173 9.915539 8.626112 8.433167 9.395223 2.632946 10.550638 11.363519 12.543860 2.468284 2.997785 4.534887 5.122938 5.274841 4.039753 2.457051 3.214713 3.156258 4.511872 4.125398 6.952107 6.605863 8.195651 0.000000 10.032876 0.993168 2.295186 6.564720 4.137061 6.932335 7.557223 10.653591 5.207127 5.666402 2.781509 6.495802 5.204405 1.999847 2.536897 7.233826 3.538551 5.839772 6.184141 4.592181 4.105051 5.460840 8.721813 7.153275 8.064613 9.467445 6.008849 5.014959 4.667746 2.700646 3.013939 6.525286 7.360623 6.834613 6.234554 5.214692 4.567191 2.859040 3.552229 2.879554 7.775473 0.000000 10.564165 4.888005 2.784793 8.331234 5.007229 8.071348 4.478558 6.622758 5.712488 7.096400 4.956442 6.210830 5.137955 4.122101 2.596091 8.572827 2.189758 2.188721 3.472121 1.092878 3.477425 3.988268 9.784393 2.957599 4.251741 5.511761 7.651555 7.072338 5.597036 4.883939 5.989330 5.494714 6.930311 6.877167 5.973601 4.222734 5.147033 4.524213 2.392074 2.375931 8.577835 4.711560 0.000000 9.790129 4.640759 2.539781 6.307247 5.680035 7.316944 4.701611 8.218279 5.963966 6.607328 4.847095 7.222257 4.944484 4.709480 4.016156 7.134401 2.172490 3.918362 3.416135 3.447127 1.094138 2.176143 8.287100 5.328472 5.683162 7.050032 7.458475 5.997261 6.627124 3.968289 5.534679 7.117008 7.698472 8.035199 5.589755 4.751480 4.089183 5.768769 4.499773 4.494739 8.177409 3.752094 4.354438 0.000000 11.142856 6.973571 4.554368 8.068891 7.733145 9.120480 2.902297 6.422465 7.833254 8.631392 7.150879 8.867186 6.550996 6.930084 5.891656 8.825752 3.461707 3.495344 2.199382 3.990032 2.172294 1.094697 9.727221 4.515645 4.227937 5.369582 9.573809 8.153127 8.698658 6.293375 7.950176 8.585425 9.185801 9.810249 6.949118 6.129414 5.874302 7.909366 6.153652 6.147414 9.884541 6.113113 5.082909 2.518205 0.000000 2.563022 9.334766 8.882146 2.707128 6.904776 3.198871 12.109400 14.976841 5.653268 4.495458 7.205197 6.166633 5.608133 8.730094 9.235530 2.164295 9.510368 11.160444 11.079670 10.399984 9.430485 10.253262 1.100314 12.262371 12.786759 13.956377 5.002223 4.520780 7.337531 6.733463 7.113111 7.117119 5.580984 6.526250 4.945165 6.638444 5.557457 9.304336 8.936692 10.341632 3.364063 9.203645 10.663778 8.890840 10.398910 0.000000 2.563480 9.163389 8.183244 2.682730 6.598830 3.225441 10.739011 13.464939 5.227291 4.518615 7.001496 5.685253 4.752751 8.434442 8.642743 2.164120 8.578643 9.955756 9.819901 9.356699 8.434476 9.088935 1.099945 10.968544 11.397522 12.493188 5.308096 4.633451 7.194362 6.397684 7.186008 6.451745 4.991259 6.313914 3.877618 5.644807 4.762927 9.093418 8.240021 9.740981 3.406363 8.933819 9.685386 8.021293 9.216515 1.802255 0.000000 12.417066 7.837051 5.548530 10.610911 7.771207 10.395075 3.336737 3.858337 8.197529 9.655573 7.894552 8.419960 7.363235 7.142280 5.614860 10.795641 4.437258 2.273646 3.377618 3.080871 5.086645 4.683886 11.784109 1.087993 2.217275 2.939109 10.300687 9.725270 8.354466 7.706520 8.959238 7.537102 8.916435 9.184792 7.913090 6.318337 7.466784 7.493768 5.291037 5.280659 10.790192 7.558304 3.020209 6.175100 5.576302 12.746415 11.475711 0.000000 12.735051 8.940249 6.326896 10.311586 9.350510 10.984692 1.018066 3.648208 9.444947 10.535278 9.075595 10.127388 8.137716 8.659871 7.303397 10.845967 4.940155 3.277483 2.159817 4.568147 4.283469 2.927753 11.631596 3.267117 2.158786 2.762999 11.455386 10.284869 10.237564 8.390707 10.032754 9.573856 10.396310 11.105008 8.447527 7.409752 7.779269 9.454860 7.310541 7.303201 11.583429 8.226695 5.462484 5.092584 2.893041 12.445017 11.037124 4.275531 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2184455 0.0529232 0.0466434</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= 286 286 287 287 287 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 20301 NPrTT= 102526 LenC2= 16098 LenP2D= 48667.</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= 307 RedAO= T EigKep= 4.59D-04 NBF= 307</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307</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= 284 285 285 285 286 MxSgAt= 49 MxSgA2= 49.</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">-1155.74463253839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.70374890910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040883629293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.06475437028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361005461184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.84632247767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.218431892614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.19838242104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.352059943374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23380533831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035422917273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23588177574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002076437425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23673199551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000850219769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23681654554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084550029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23682505747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008511937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23682760084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002543365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23682776175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23682777210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23682777401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23682777422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23682777427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1156.23682777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.143632132291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.112683036366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.602030508493e+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=      305079 IEndB=      305079 NGot=   939524096 MDV=   939330214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330214 LenY=   939235524</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">-1.44313975e+00 -1.54105340e-01 1.23178058e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">35 8 8 8 7 7 7 7 6 6 6 6 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">0.002947759 0.028036099 -0.009891269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012460537 -0.029453863 0.002514752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022196391 -0.000617762 -0.025147761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011890089 -0.020265987 -0.042671661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011747040 0.003053544 -0.007510855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016997422 0.009871735 -0.006789640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174605 0.025772974 -0.029477917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065398271 0.040641546 0.025539949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009678221 0.009428290 0.000590969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012334754 -0.000008271 0.001809517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009257076 -0.020712520 0.001951312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313785 0.004048410 -0.000181104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002209207 0.011056920 -0.006000448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007915842 0.012296290 -0.003173802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005801070 -0.012485135 0.026040914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004708465 0.003737027 0.042671267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019226895 -0.002458888 0.022565831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007391118 -0.018318417 0.013755390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003022942 0.013910565 -0.018969211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009167243 -0.000870433 0.007429054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004298335 0.013582418 -0.023038742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056347 -0.000328216 -0.004028999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008552471 -0.008933542 0.009101680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831549 -0.022106545 0.024400136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019658914 0.005524731 0.015015267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062939716 -0.036846542 -0.027125545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005745094 -0.006774996 0.005880207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002063650 -0.002014559 -0.004962291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123740 -0.001877622 0.011865997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003175524 0.006977847 -0.002111100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009612465 -0.007312585 -0.002235450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004945694 -0.001948522 -0.001589961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004330762 0.002999380 -0.001631586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311137 -0.002496571 0.008320338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004396633 0.003244212 -0.000777945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006300766 -0.001486744 0.003264000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002523705 -0.002782527 -0.002235621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000640523 -0.005399381 0.005082537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134508 0.007627471 0.001135418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002392831 -0.007292163 0.005337183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001148178 0.003974844 0.002003054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006372741 0.003937056 -0.015301339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002413873 -0.004722748 0.003237227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004489243 -0.002041140 -0.002127088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001219114 0.003776569 -0.005508663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398571 0.001445915 0.005872349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004897713 0.000349621 -0.002928703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188153 -0.001018437 0.003508493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002307015 0.005280648 -0.003476138</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065398271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014430239</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">-1156.28489620276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28490712163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010918870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28490699767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28490716187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28490716729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28490717055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28490717084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28490717094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-1156.28490717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.141791502909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.013760399935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.553670188313e+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=      305079 IEndB=      305079 NGot=   939524096 MDV=   939330214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330214 LenY=   939235524</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="307">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307</array>
                     <array dataType="xsd:string" dictRef="x:label" size="307">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="307">-18.803392 -18.758503 -18.752128 -14.069395 -14.045209 -14.026293 -13.993916 -10.022617 -9.984364 -9.976331 -9.972581 -9.960772 -9.960406 -9.959288 -9.958364 -9.955731 -9.941971 -9.930418 -9.929072 -9.924712 -9.924359 -9.921399 -9.919687 -9.899310 -9.886103 -0.979195 -0.964362 -0.927712 -0.925847 -0.865471 -0.844098 -0.835808 -0.786369 -0.767329 -0.741020 -0.729270 -0.707705 -0.687489 -0.678637 -0.671203 -0.636436 -0.632693 -0.626134 -0.600748 -0.574202 -0.555911 -0.550257 -0.545422 -0.523974 -0.519254 -0.487709 -0.482995 -0.475233 -0.454758 -0.452365 -0.439538 -0.432483 -0.430912 -0.426604 -0.422351 -0.412698 -0.407239 -0.403910 -0.400220 -0.393497 -0.388434 -0.381827 -0.372660 -0.370589 -0.359430 -0.354062 -0.349593 -0.342008 -0.340789 -0.335864 -0.332671 -0.329186 -0.328732 -0.317907 -0.312214 -0.311069 -0.310213 -0.300384 -0.297475 -0.278224 -0.271450 -0.270972 -0.269937 -0.261512 -0.237372 -0.224621 -0.223279 -0.209334 -0.197248 -0.181142 -0.086583 -0.074462 -0.039766 -0.037528 -0.030229 -0.018035 0.018687 0.022990 0.032197 0.038100 0.044789 0.048138 0.068958 0.069878 0.072768 0.082843 0.089796 0.092116 0.096328 0.098606 0.103327 0.105556 0.108953 0.111824 0.113788 0.123430 0.124632 0.130080 0.132240 0.135931 0.140112 0.146984 0.154930 0.155703 0.158647 0.161142 0.163894 0.171076 0.175077 0.177431 0.181246 0.183012 0.190673 0.193501 0.194133 0.208027 0.211333 0.214619 0.224485 0.230343 0.234844 0.238881 0.244627 0.248786 0.252936 0.261689 0.265315 0.271553 0.279081 0.280040 0.285284 0.290756 0.299530 0.300600 0.303101 0.309659 0.311421 0.315201 0.323160 0.329594 0.336786 0.341350 0.347970 0.351006 0.354577 0.359016 0.364840 0.372366 0.376676 0.377299 0.382903 0.387776 0.393198 0.396073 0.398873 0.402091 0.403885 0.406441 0.415701 0.422736 0.424202 0.433633 0.440356 0.443064 0.446990 0.447705 0.456768 0.464874 0.480594 0.484626 0.489690 0.496794 0.502454 0.506540 0.515129 0.524571 0.538258 0.543041 0.551915 0.560270 0.564255 0.579100 0.583346 0.619103 0.621165 0.629511 0.635294 0.637581 0.639652 0.660047 0.668995 0.680966 0.689177 0.712206 0.724506 0.754985 0.759842 0.773856 0.782757 0.794598 0.802556 0.807259 0.815697 0.828882 0.841211 0.858727 0.863105 0.870161 0.874176 0.899394 0.902502 0.913098 0.934298 0.945260 0.957692 0.961420 0.975902 0.978730 0.990391 0.994413 1.005370 1.018974 1.029104 1.048632 1.054835 1.062527 1.067627 1.077616 1.078916 1.089393 1.124601 1.133546 1.137677 1.141151 1.147055 1.165993 1.168892 1.182209 1.194536 1.215560 1.237092 1.268561 1.280499 1.312215 1.319089 1.321875 1.348937 1.361674 1.369897 1.443121 1.471606 1.486442 1.550102 1.685488 1.726921 1.827813 6.611928 22.257674 22.376230 22.421785 22.471794 22.502899 22.518114 22.558839 22.562750 22.595620 22.617182 22.620322 22.638395 22.640441 22.646450 22.651288 22.695851 22.722218 22.775415 31.472316 31.475252 31.498912 31.524692 41.514103 41.539144 41.567580</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="307">29.116163 29.118467 29.117695 22.045030 22.045273 22.048094 22.048729 15.958173 15.956791 15.956966 15.956885 15.947784 15.953981 15.958708 15.957562 15.961899 15.957541 15.953345 15.955267 15.957657 15.954282 15.955018 15.953767 15.955752 15.955728 2.495780 2.445063 2.513056 1.845214 2.057419 2.230287 1.773664 1.608343 0.793844 1.669379 1.546230 1.702298 1.705117 1.653955 1.444296 1.423214 1.427692 1.513515 1.618305 1.543813 1.540511 1.623570 1.591084 1.558732 1.421727 1.397083 1.678293 1.327645 1.407977 1.142197 1.185256 1.189535 1.366887 1.474006 1.328615 1.440622 1.260314 1.147546 1.355369 1.335935 1.238665 1.387000 1.503215 1.357251 1.374320 1.775846 1.298530 1.252718 1.274518 1.170032 1.354751 1.405702 1.449174 1.427452 1.979030 1.426521 1.525124 1.571458 1.763159 2.027775 0.833725 1.254522 1.604367 0.765510 1.954693 2.262095 2.232687 1.388523 1.710974 1.796467 1.608802 1.447850 2.085391 1.876496 1.632418 1.662062 0.554685 1.910547 0.398030 0.597629 1.291921 1.306205 1.916365 1.022161 1.308086 1.357533 1.423052 1.370044 1.623340 1.563523 1.500231 1.174255 1.296653 1.306728 1.274070 1.490731 1.239623 1.271065 1.335587 1.170083 1.448718 1.451898 1.439794 1.434909 1.402527 1.431194 1.735965 1.430184 1.508040 1.232129 1.351956 1.321219 1.297305 1.403740 1.558011 1.675399 1.455530 1.910521 1.526733 1.742644 1.668559 1.808771 1.752667 1.379639 1.396344 1.385088 1.391119 1.497941 1.407277 1.585051 1.508804 1.384471 1.656352 1.643394 1.440081 1.755552 1.538390 1.562618 1.832971 1.665367 1.867802 1.849352 1.724021 1.871337 1.591242 2.097057 2.134876 1.613182 1.772578 1.714379 2.015310 1.958652 2.057017 1.749452 1.957157 2.760254 2.218686 2.187504 2.371449 1.786515 1.663670 1.895977 1.919818 1.673220 1.134743 1.900310 2.112093 1.708112 2.029702 2.752371 1.916995 2.174985 1.607036 1.458152 2.301926 1.878377 1.928937 2.062874 2.529557 2.261065 2.128798 2.162115 1.904669 2.358748 2.348863 2.294738 2.379244 2.584950 2.167439 2.260380 2.165976 2.330383 2.531315 2.301198 2.374465 2.397877 2.468385 2.417746 2.506236 2.766107 2.991051 2.725362 2.728882 2.794845 2.892133 3.076140 3.115241 3.227327 2.833346 2.772094 2.932707 2.813223 2.983455 3.018022 2.880750 2.947710 2.964198 2.866001 2.975244 2.875004 2.852336 2.895813 2.878516 3.120520 2.838018 2.775537 2.859417 2.734523 2.691351 2.724112 2.728759 2.683655 2.739296 2.788925 2.787082 2.670909 2.670156 2.748370 2.778787 2.790250 2.814412 2.939245 2.904885 2.827126 2.879267 2.849672 3.207842 3.700973 3.269744 2.955534 3.898026 3.640091 3.790832 5.053537 4.822814 5.434906 3.137366 57.410354 57.405954 57.412453 57.413014 57.411360 57.409369 57.382446 57.404594 57.397806 57.404684 57.402337 57.390066 57.396521 57.381353 57.383878 57.397829 57.391726 57.382192 80.065599 80.072784 80.064125 80.071488 105.848881 105.845023 105.840377</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.141791502909D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19388.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T09:03:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Br O O O N N N N C C C C 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="49">0.046685 -0.431684 -0.289372 -0.205490 -0.302214 -0.348173 -0.437722 0.000167 0.387997 -0.496454 -0.424665 -0.789327 -0.760819 -0.177732 -0.303631 0.292272 0.404614 0.330499 0.203894 -0.572255 -0.385332 -0.341731 -0.844839 -0.509000 0.328352 -0.246761 0.220923 0.273563 0.223839 0.230737 0.236279 0.253467 0.234340 0.195054 0.241666 0.244629 0.232444 0.217662 0.224539 0.231106 0.305070 0.352538 0.269890 0.253734 0.244662 0.270518 0.315208 0.278467 0.322386</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-14.02629 -13.99392 -10.02262 -9.98436 -9.97633 -9.97258 -9.96077 -9.96041 -9.95929 -9.95836 -9.95573 -9.94197 -9.93042 -9.92907 -9.92471 -9.92436 -9.92140 -9.91969 -9.89931 -9.88610 -0.97920 -0.96436 -0.92771 -0.92585 -0.86547 -0.84410 -0.83581 -0.78637 -0.76733 -0.74102 -0.72927 -0.70771 -0.68749 -0.67864 -0.67120 -0.63644 -0.63269 -0.62613 -0.60075 -0.57420 -0.55591 -0.55026 -0.54542 -0.52397 -0.51925 -0.48771 -0.48300 -0.47523 -0.45476 -0.45237 -0.43954 -0.43248 -0.43091 -0.42660 -0.42235 -0.41270 -0.40724 -0.40391 -0.40022 -0.39350 -0.38843 -0.38183 -0.37266 -0.37059 -0.35943 -0.35406 -0.34959 -0.34201 -0.34079 -0.33586 -0.33267 -0.32919 -0.32873 -0.31791 -0.31221 -0.31107 -0.31021 -0.30038 -0.29748 -0.27822 -0.27145 -0.27097 -0.26994 -0.26151 -0.23737 -0.22462 -0.22328 -0.20933 -0.19725 -0.18114</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.08658 -0.07446 -0.03977 -0.03753 -0.03023 -0.01804 0.01869 0.02299 0.03220 0.03810 0.04479 0.04814 0.06896 0.06988 0.07277 0.08284 0.08980 0.09212 0.09633 0.09861 0.10333 0.10556 0.10895 0.11182 0.11379 0.12343 0.12463 0.13008 0.13224 0.13593 0.14011 0.14698 0.15493 0.15570 0.15865 0.16114 0.16389 0.17108 0.17508 0.17743 0.18125 0.18301 0.19067 0.19350 0.19413 0.20803 0.21133 0.21462 0.22448 0.23034 0.23484 0.23888 0.24463 0.24879 0.25294 0.26169 0.26532 0.27155 0.27908 0.28004 0.28528 0.29076 0.29953 0.30060 0.30310 0.30966 0.31142 0.31520 0.32316 0.32959 0.33679 0.34135 0.34797 0.35101 0.35458 0.35902 0.36484 0.37237 0.37668 0.37730 0.38290 0.38778 0.39320 0.39607 0.39887 0.40209 0.40389 0.40644 0.41570 0.42274 0.42420 0.43363 0.44036 0.44306 0.44699 0.44770 0.45677 0.46487 0.48059 0.48463 0.48969 0.49679 0.50245 0.50654 0.51513 0.52457 0.53826 0.54304 0.55191 0.56027 0.56425 0.57910 0.58335 0.61910 0.62117 0.62951 0.63529 0.63758 0.63965 0.66005 0.66899 0.68097 0.68918 0.71221 0.72451 0.75499 0.75984 0.77386 0.78276 0.79460 0.80256 0.80726 0.81570 0.82888 0.84121 0.85873 0.86311 0.87016 0.87418 0.89939 0.90250 0.91310 0.93430 0.94526 0.95769 0.96142 0.97590 0.97873 0.99039 0.99441 1.00537 1.01897 1.02910 1.04863 1.05483 1.06253 1.06763 1.07762 1.07892 1.08939 1.12460 1.13355 1.13768 1.14115 1.14705 1.16599 1.16889 1.18221 1.19454 1.21556 1.23709 1.26856 1.28050 1.31222 1.31909 1.32188 1.34894 1.36167 1.36990 1.44312 1.47161 1.48644 1.55010 1.68549 1.72692 1.82781 6.61193 22.25767 22.37623 22.42179 22.47179 22.50290 22.51811 22.55884 22.56275 22.59562 22.61718 22.62032 22.63839 22.64044 22.64645 22.65129 22.69585 22.72222 22.77542 31.47232 31.47525 31.49891 31.52469 41.51410 41.53914 41.56758</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="307">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="307">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Br O O O N N N N C C C C 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25128529e+00 -1.76353599e-01 4.41464711e-01</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.039E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.487E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.5473964,-4.3742497,21.9216461,-8.051744,-15.5033884,-10.6999464</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H23Br1N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2512853 -0.1763536 0.4414647</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                  <atom elementType="C"
                        id="a20"
                        x3="2.67228536"
                        y3="-0.72554168"
                        z3="0.1751399"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.8275619"
                        y3="-0.49918811"
                        z3="-2.14417183"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.87833328"
                        y3="0.35627838"
                        z3="-2.5026471"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.20765362"
                        y3="2.63841379"
                        z3="-0.80956902"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.86620757"
                        y3="0.66336202"
                        z3="0.56671389"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.60048689"
                        y3="1.48154592"
                        z3="-0.30932459"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.78772486"
                        y3="2.22418044"
                        z3="-0.06673471"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.05057668"
                        y3="-1.13491648"
                        z3="1.39666152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.32710811"
                        y3="-0.91341566"
                        z3="-0.2309523"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.78459068"
                        y3="-2.11805232"
                        z3="2.36136731"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.94720564"
                        y3="-1.77800435"
                        z3="-0.47787134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.95590761"
                        y3="-3.11332647"
                        z3="0.1420325"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21472694"
                        y3="0.42242583"
                        z3="3.33624705"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.66955982"
                        y3="1.32784482"
                        z3="2.83137223"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83199216"
                        y3="-0.33053027"
                        z3="3.49170566"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.62280398"
                        y3="1.69777982"
                        z3="0.53407999"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.16326494"
                        y3="0.78243661"
                        z3="1.0314885"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.05267194"
                        y3="0.33684089"
                        z3="-0.45842083"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.97098004"
                        y3="-3.8876928"
                        z3="1.54479506"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.2839073"
                        y3="-1.66394597"
                        z3="1.47357567"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.28899475"
                        y3="-3.10123613"
                        z3="0.9701915"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.63738591"
                        y3="1.26234182"
                        z3="1.36151934"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.38510017"
                        y3="-3.84009821"
                        z3="-1.25316611"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.59811868"
                        y3="-1.13044809"
                        z3="1.18752983"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.05676657"
                        y3="-0.77635823"
                        z3="-2.86956035"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.94395672"
                        y3="0.75957891"
                        z3="-3.51822774"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.10058086"
                        y3="2.45116605"
                        z3="-1.42463831"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.58934728"
                        y3="3.42134422"
                        z3="-1.27281403"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.1212633"
                        y3="0.47547077"
                        z3="1.60756558"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.29918253"
                        y3="1.99854446"
                        z3="-2.38351936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.1215999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23BrN4O3/c1-18(2,11-21-17(25)7-19)22-9-14(24)10-26-15-3-4-16-12(6-15)5-13(8-20)23-16/h3-6,14,21-24H,7,9-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,22,24,20,23,26,11,15,10,18,25,14,17,19,16,9,1,8,6,5,7,2,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.2,12.3,13.3,15.3,16.3,17.3,20.1,25.1/rA:49BrOOO1NNNN1CCCCCCCC3C3C3C3C3C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s9;s9;s2s11;s3s14;s4s6;s3;;s7s18;s17s18;s17;s19s21;s1s16;s18;s7s24;s8s25;s10;s10;s5;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s6;s2;s20;s21;s22;s23;s23;s24;s7;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125252</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H23BrN4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-6.91173"
                        y3="3.4624"
                        z3="0.92287"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7360"
                        y3="-4.30756"
                        z3="-0.45022"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.61594"
                        y3="-1.87357"
                        z3="-0.62183"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.93156"
                        y3="0.86762"
                        z3="-1.76563"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.37283"
                        y3="-1.58117"
                        z3="1.5861"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.2157"
                        y3="0.79112"
                        z3="0.55634"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.96924"
                        y3="1.48368"
                        z3="-1.56958"/>
                  <atom elementType="N"
                        id="a8"
                        x3="7.78855"
                        y3="2.84851"
                        z3="0.14433"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0417"
                        y3="-0.25562"
                        z3="1.43163"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.45274"
                        y3="-0.44927"
                        z3="0.76295"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.12035"
                        y3="-2.4263"
                        z3="0.39815"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20419"
                        y3="0.32612"
                        z3="2.85668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.16662"
                        y3="0.69339"
                        z3="0.57972"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.85848"
                        y3="-3.30172"
                        z3="0.61377"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.41962"
                        y3="-2.46259"
                        z3="0.71933"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.39269"
                        y3="1.34888"
                        z3="-0.68151"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.72724"
                        y3="-1.03455"
                        z3="-0.81931"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.74655"
                        y3="0.14297"
                        z3="-0.17262"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.83513"
                        y3="0.67295"
                        z3="-1.50935"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.67229"
                        y3="-0.72554"
                        z3="0.17514"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.82756"
                        y3="-0.49919"
                        z3="-2.14417"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.87833"
                        y3="0.35628"
                        z3="-2.50265"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.20765"
                        y3="2.63841"
                        z3="-0.80957"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.86621"
                        y3="0.66336"
                        z3="0.56671"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.60049"
                        y3="1.48155"
                        z3="-0.30933"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.78773"
                        y3="2.22418"
                        z3="-0.06674"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.05058"
                        y3="-1.13492"
                        z3="1.39666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.32711"
                        y3="-0.91342"
                        z3="-0.23095"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.78459"
                        y3="-2.11805"
                        z3="2.36137"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.94721"
                        y3="-1.7780"
                        z3="-0.47787"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.95591"
                        y3="-3.11333"
                        z3="0.14203"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21473"
                        y3="0.42243"
                        z3="3.33625"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.66956"
                        y3="1.32785"
                        z3="2.83137"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83199"
                        y3="-0.33053"
                        z3="3.49171"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6228"
                        y3="1.69778"
                        z3="0.53408"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.16326"
                        y3="0.78244"
                        z3="1.03149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.05267"
                        y3="0.33684"
                        z3="-0.45842"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.97098"
                        y3="-3.88769"
                        z3="1.5448"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.28391"
                        y3="-1.66395"
                        z3="1.47358"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.2890"
                        y3="-3.10124"
                        z3="0.97019"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.63739"
                        y3="1.26234"
                        z3="1.36152"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.3851"
                        y3="-3.8401"
                        z3="-1.25317"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.59812"
                        y3="-1.13045"
                        z3="1.18753"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.05677"
                        y3="-0.77636"
                        z3="-2.86956"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.94396"
                        y3="0.75958"
                        z3="-3.51823"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.10058"
                        y3="2.45117"
                        z3="-1.42464"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.58935"
                        y3="3.42134"
                        z3="-1.27281"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.12126"
                        y3="0.47547"
                        z3="1.60757"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.29918"
                        y3="1.99854"
                        z3="-2.38352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
               </bondArray>
               <formula concise="C 18 H 23 Br 1 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.1215999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H23BrN4O3/c1-18(2,11-21-17(25)7-19)22-9-14(24)10-26-15-3-4-16-12(6-15)5-13(8-20)23-16/h3-6,14,21-24H,7,9-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,22,24,20,23,26,11,15,10,18,25,14,17,19,16,9,1,8,6,5,7,2,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.2,12.3,13.3,15.3,16.3,17.3,20.1,25.1/rA:49BrOOO1NNNN1CCCCCCCC3C3C3C3C3C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s9;s9;s2s11;s3s14;s4s6;s3;;s7s18;s17s18;s17;s19s21;s1s16;s18;s7s24;s8s25;s10;s10;s5;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s6;s2;s20;s21;s22;s23;s23;s24;s7;/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-1492.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=000125252-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000125252</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">79 16 16 16 14 14 14 14 12 12 12 12 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="49">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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="49">3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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">0.000230 0.000057 0.120803 0.024705</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">-3.757343e-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">2162.0137728188</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">307</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">711</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">307</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-6.911731"
                                 y3="3.462404"
                                 z3="0.922874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.735997"
                                 y3="-4.307564"
                                 z3="-0.450215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.615937"
                                 y3="-1.873573"
                                 z3="-0.621833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.931558"
                                 y3="0.867624"
                                 z3="-1.765629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.37283"
                                 y3="-1.581171"
                                 z3="1.586104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.215703"
                                 y3="0.791124"
                                 z3="0.55634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.969238"
                                 y3="1.483676"
                                 z3="-1.569575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="7.78855"
                                 y3="2.848507"
                                 z3="0.144333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.041704"
                                 y3="-0.255619"
                                 z3="1.431632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.452741"
                                 y3="-0.449274"
                                 z3="0.762948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.120354"
                                 y3="-2.426296"
                                 z3="0.398152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.204188"
                                 y3="0.326119"
                                 z3="2.856678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.166622"
                                 y3="0.693394"
                                 z3="0.579718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.858484"
                                 y3="-3.301717"
                                 z3="0.613768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.419617"
                                 y3="-2.462593"
                                 z3="0.719334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.392687"
                                 y3="1.348882"
                                 z3="-0.681507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.727243"
                                 y3="-1.034546"
                                 z3="-0.819313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.746548"
                                 y3="0.142971"
                                 z3="-0.172622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.835133"
                                 y3="0.672949"
                                 z3="-1.509352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.672285"
                                 y3="-0.725542"
                                 z3="0.17514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.827562"
                                 y3="-0.499188"
                                 z3="-2.144172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.878333"
                                 y3="0.356278"
                                 z3="-2.502647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.207654"
                                 y3="2.638414"
                                 z3="-0.809569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.866208"
                                 y3="0.663362"
                                 z3="0.566714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.600487"
                                 y3="1.481546"
                                 z3="-0.309325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.787725"
                                 y3="2.22418"
                                 z3="-0.066735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.050577"
                                 y3="-1.134916"
                                 z3="1.396662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.327108"
                                 y3="-0.913416"
                                 z3="-0.230952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.784591"
                                 y3="-2.118052"
                                 z3="2.361367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.947206"
                                 y3="-1.778004"
                                 z3="-0.477871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.955908"
                                 y3="-3.113326"
                                 z3="0.142032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.214727"
                                 y3="0.422426"
                                 z3="3.336247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.66956"
                                 y3="1.327845"
                                 z3="2.831372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.831992"
                                 y3="-0.33053"
                                 z3="3.491706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.622804"
                                 y3="1.69778"
                                 z3="0.53408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.163265"
                                 y3="0.782437"
                                 z3="1.031488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.052672"
                                 y3="0.336841"
                                 z3="-0.458421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.97098"
                                 y3="-3.887693"
                                 z3="1.544795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.283907"
                                 y3="-1.663946"
                                 z3="1.473576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.288995"
                                 y3="-3.101236"
                                 z3="0.970191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.637386"
                                 y3="1.262342"
                                 z3="1.361519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.3851"
                                 y3="-3.840098"
                                 z3="-1.253166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.598119"
                                 y3="-1.130448"
                                 z3="1.18753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.056767"
                                 y3="-0.776358"
                                 z3="-2.86956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.943957"
                                 y3="0.759579"
                                 z3="-3.518228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.100581"
                                 y3="2.451166"
                                 z3="-1.424638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.589347"
                                 y3="3.421344"
                                 z3="-1.272814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.121263"
                                 y3="0.475471"
                                 z3="1.607566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.299183"
                                 y3="1.998544"
                                 z3="-2.383519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 Br 1 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.1215999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23BrN4O3/c1-18(2,11-21-17(25)7-19)22-9-14(24)10-26-15-3-4-16-12(6-15)5-13(8-20)23-16/h3-6,14,21-24H,7,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,22,24,20,23,26,11,15,10,18,25,14,17,19,16,9,1,8,6,5,7,2,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.2,12.3,13.3,15.3,16.3,17.3,20.1,25.1/rA:49BrOOO1NNNN1CCCCCCCC3C3C3C3C3C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s9;s9;s2s11;s3s14;s4s6;s3;;s7s18;s17s18;s17;s19s21;s1s16;s18;s7s24;s8s25;s10;s10;s5;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s6;s2;s20;s21;s22;s23;s23;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 10.019854 0.000000 9.355456 2.789532 0.000000 4.228713 6.790848 6.292625 0.000000 6.817562 3.776114 3.727360 4.876249 0.000000 3.185372 6.861307 6.518951 2.340541 3.843192 0.000000 12.299800 8.206164 5.578581 9.921881 8.559063 10.427472 0.000000 14.733678 11.145884 8.621568 13.014338 11.178300 13.172440 3.570541 0.000000 5.390699 5.027513 4.495868 3.880168 1.492763 2.566725 8.729695 11.339627 0.000000 4.623141 5.492937 5.444056 2.890880 2.506952 1.470845 9.897002 12.692803 1.573425 0.000000 7.609824 2.485023 2.972063 4.840943 1.479598 4.467438 8.331995 11.228283 2.574647 3.079240 0.000000 5.227022 6.204718 5.615340 4.964147 2.437882 3.090951 9.366779 11.599980 1.547765 2.558090 3.846405 0.000000 5.504655 5.302549 3.971861 3.629859 2.495793 3.050736 7.494298 10.195073 1.546658 2.562343 3.125312 2.529028 0.000000 9.082438 1.469283 2.395876 6.295623 2.489771 5.978294 7.850434 10.621526 3.835892 4.591010 1.550860 4.867665 4.203962 0.000000 9.428451 2.471276 1.477909 6.774988 3.053843 6.509230 6.442918 9.101625 4.166395 5.272118 2.560455 5.047486 4.082693 1.532585 0.000000 3.057533 7.330323 6.818456 1.272623 4.779833 1.369190 10.400785 13.291949 3.544983 2.490645 5.111340 4.284195 3.525315 6.623051 7.090316 0.000000 9.893920 4.112959 1.406402 6.989520 4.784917 7.309582 4.173112 7.262655 5.330698 6.406114 4.268863 6.299471 4.483888 3.725556 2.473184 7.509535 0.000000 11.216847 6.322779 3.750862 8.852814 6.596406 9.015178 2.289965 4.874235 6.986621 8.273717 6.430199 7.584387 5.986197 5.804361 4.318914 9.232486 2.425355 0.000000 11.366260 6.842698 4.199487 8.772596 7.293950 9.284324 1.395385 4.805958 7.536744 8.666694 6.979378 8.290630 6.354974 6.506585 5.144358 9.289503 2.799088 1.440684 0.000000 10.485769 4.983807 2.486304 8.007696 5.308117 8.041514 3.633272 6.241069 5.869350 7.154568 5.090352 6.544431 5.058862 4.392653 2.896206 8.371431 1.406245 1.424533 2.479013 0.000000 10.073541 4.893368 2.382118 6.906314 5.720921 7.652794 3.759260 7.209556 6.046110 6.920697 5.075746 7.141998 4.979491 4.761853 3.746590 7.595179 1.432454 2.825223 2.409822 2.478710 0.000000 10.827168 6.247182 3.691630 7.861238 6.931544 8.663712 2.552162 6.109660 7.134410 8.065834 6.414376 8.106808 5.921671 6.087427 4.936849 8.527109 2.468403 2.495659 1.415055 2.895399 1.401587 0.000000 2.043537 8.849564 8.182583 2.382891 6.184660 2.502430 11.262058 14.030246 4.839592 3.884115 6.619358 5.273413 4.695014 8.119400 8.501679 1.530838 8.743759 10.281978 10.257208 9.546684 8.728712 9.519969 0.000000 12.111207 7.558370 5.090529 10.073617 7.647271 10.082726 2.290690 3.673329 8.007976 9.387187 7.641103 8.395770 7.032906 6.963919 5.437560 10.357264 3.828454 1.439119 2.318029 2.625963 4.234831 3.669731 11.332493 0.000000 12.727832 8.583978 6.016662 10.649962 8.749095 10.872719 1.409507 2.619543 8.985329 10.292970 8.682346 9.427666 7.857453 8.090118 6.592100 11.000272 4.646808 2.290755 2.282623 3.698690 4.639497 3.672467 11.875217 1.405715 0.000000 13.790853 9.970814 7.429043 11.919231 10.056259 12.104716 2.472604 1.198326 10.247545 11.583773 10.059668 10.582405 9.107224 9.458495 7.945851 12.227286 6.065818 3.686652 3.633904 5.069143 6.027910 4.970520 13.023182 2.555316 1.421228 0.000000 4.982341 5.665002 6.060472 3.744919 2.721279 2.107851 10.772756 13.501080 2.193161 1.108651 3.354235 2.770455 3.511027 4.783471 5.669614 3.256544 7.131582 9.026907 9.522034 7.829579 7.762116 8.960797 4.521538 10.112628 11.099614 12.392355 0.000000 5.211467 4.946150 5.050582 2.427488 2.750780 2.077230 9.693297 12.691811 2.202078 1.104105 2.748516 3.511532 2.811890 4.295217 5.082754 2.540955 6.084078 8.142682 8.412671 7.013680 6.458480 7.661012 4.060388 9.361600 10.212694 11.550367 1.794881 0.000000 7.088303 4.110437 4.530214 5.527732 1.028990 4.199016 9.409921 11.890049 2.097420 2.849998 2.095337 2.528906 3.385319 2.857456 3.616895 5.299139 5.625598 7.361325 8.160447 6.041206 6.647748 7.864455 6.663045 8.336172 9.507851 10.787951 2.651774 3.248172 0.000000 7.353263 2.804722 2.568961 4.190946 2.116575 4.284050 7.724479 10.797068 2.676151 3.095620 1.103485 4.138424 2.697118 2.167647 2.739309 4.657276 3.764424 6.016823 6.364477 4.782656 4.319815 5.651611 6.145420 7.312594 8.223183 9.616940 3.682166 2.544094 2.979617 0.000000 7.713525 2.589395 3.857273 4.836355 2.184679 4.530238 9.320406 12.287670 3.136386 3.118208 1.111647 4.388705 3.912245 2.158058 3.485814 5.150477 5.213196 7.458243 7.948659 6.113850 5.911179 7.284974 6.675471 8.696507 9.722575 11.111748 3.142585 2.618952 2.438312 1.784613 0.000000 6.093249 6.236725 5.380582 5.797285 2.665032 4.107271 8.763715 10.776815 2.184306 3.520005 4.093474 1.103764 2.770233 4.808381 4.702269 5.205775 5.910209 6.922937 7.755217 5.932395 6.872006 7.748311 6.167808 7.607102 8.688469 9.791361 3.772181 4.355633 2.780137 4.411457 4.822230 0.000000 4.325550 7.150695 6.367039 4.789244 3.419733 2.802570 9.696466 11.866797 2.204730 2.837235 4.734361 1.104838 2.780521 5.852586 5.962340 3.912790 6.930648 8.088669 8.694319 7.175720 7.636258 8.501212 4.627738 8.856046 9.788839 10.888400 3.167143 3.851422 3.588632 4.854265 5.240787 1.786399 0.000000 5.519967 6.398494 6.251900 5.503107 2.706395 3.433531 10.313562 12.503927 2.207730 2.800991 4.109990 1.108416 3.507357 5.094333 5.505263 4.761502 7.070051 8.431238 9.208820 7.311721 7.988875 9.023992 5.741025 9.230497 10.329720 11.487708 2.553663 3.800405 2.360074 4.626569 4.442048 1.790714 1.792382 0.000000 4.654026 6.371266 4.957836 3.362762 3.452646 2.746934 7.881009 10.482002 2.190170 2.830352 4.156794 2.759334 1.104072 5.302277 5.157456 3.044936 5.312268 6.594354 6.850609 5.834320 5.639633 6.425251 3.942250 7.560184 8.269257 9.444370 3.829138 3.210650 4.233878 3.682601 4.838533 3.105671 2.551490 3.784670 0.000000 6.343412 5.318469 3.599086 4.693735 2.712432 4.080208 6.698123 9.229880 2.183165 3.522766 3.407800 2.775772 1.103970 4.116758 3.623972 4.598176 3.883546 5.095592 5.608194 4.209368 4.546694 5.385744 5.681549 6.048532 6.930720 8.154935 4.349803 3.805204 3.579122 3.073855 4.379688 2.558729 3.133459 3.796508 1.793188 0.000000 5.940335 4.827442 3.469021 3.206011 2.821587 3.352742 7.201188 10.174548 2.213932 2.805361 2.893652 3.509414 1.103561 3.976780 3.916140 3.497098 4.037165 5.809494 5.990298 4.884186 4.312414 5.337982 4.762816 7.002030 7.739730 9.048098 3.820319 2.605368 3.809647 2.117562 3.616633 3.799091 3.797256 4.383477 1.778275 1.791488 0.000000 9.471179 2.052212 3.356972 7.018413 2.699432 6.394220 8.592851 11.138539 4.182423 4.955469 2.184384 4.946157 4.831904 1.105818 2.155471 7.206222 4.583652 6.438233 7.295615 5.014831 5.737794 7.015004 8.692287 7.466024 8.686234 10.007473 4.923701 4.823194 2.662255 3.081393 2.550946 4.830459 6.011610 4.962788 5.911647 4.702188 4.798919 0.000000 8.852115 3.424893 2.131883 6.640962 2.660407 6.092159 6.412536 8.857132 3.611763 4.941281 2.741931 4.247368 3.515839 2.174079 1.106858 6.778291 2.781493 4.238490 5.193279 2.875915 4.102150 5.159719 8.115628 5.218835 6.429532 7.732382 5.361204 4.972944 3.226463 2.966314 3.790793 3.750422 5.140460 4.774041 4.542337 2.876550 3.632542 2.554381 0.000000 10.504071 2.751976 2.120072 7.869679 4.012345 7.591629 6.404375 8.850181 5.202443 6.327984 3.522277 5.957708 5.147133 2.186069 1.107525 8.196129 2.768681 4.227348 5.184151 2.861734 4.093894 5.151796 9.607855 5.208785 6.420905 7.724720 6.651200 6.145723 4.415442 3.784286 4.324950 5.503679 6.904203 6.345026 6.206683 4.593501 5.002804 2.460929 1.824665 0.000000 2.580046 7.637398 7.271293 3.230023 4.335128 1.023805 11.006397 13.573991 3.007771 2.165941 5.186872 3.005406 3.602932 6.650389 7.139666 2.059447 8.016825 9.574173 9.915538 8.626112 8.433167 9.395222 2.632946 10.550639 11.363519 12.543860 2.468284 2.997785 4.534887 5.122937 5.274841 4.039753 2.457051 3.214714 3.156258 4.511872 4.125398 6.952107 6.605863 8.195652 0.000000 10.032876 0.993168 2.295186 6.564720 4.137061 6.932334 7.557223 10.653591 5.207127 5.666402 2.781509 6.495802 5.204405 1.999847 2.536897 7.233826 3.538551 5.839771 6.184140 4.592180 4.105051 5.460840 8.721814 7.153276 8.064613 9.467444 6.008850 5.014959 4.667746 2.700646 3.013939 6.525286 7.360622 6.834614 6.234554 5.214692 4.567191 2.859039 3.552229 2.879553 7.775473 0.000000 10.564165 4.888006 2.784793 8.331235 5.007229 8.071348 4.478558 6.622757 5.712488 7.096400 4.956443 6.210830 5.137956 4.122101 2.596091 8.572827 2.189758 2.188721 3.472120 1.092878 3.477425 3.988268 9.784394 2.957599 4.251741 5.511761 7.651556 7.072338 5.597037 4.883940 5.989331 5.494715 6.930312 6.877167 5.973601 4.222735 5.147033 4.524213 2.392074 2.375931 8.577835 4.711560 0.000000 9.790129 4.640760 2.539781 6.307248 5.680035 7.316944 4.701611 8.218278 5.963966 6.607328 4.847096 7.222257 4.944484 4.709480 4.016156 7.134401 2.172490 3.918362 3.416134 3.447126 1.094137 2.176142 8.287101 5.328472 5.683162 7.050031 7.458476 5.997262 6.627124 3.968290 5.534679 7.117008 7.698471 8.035200 5.589756 4.751480 4.089183 5.768769 4.499773 4.494739 8.177409 3.752094 4.354437 0.000000 11.142856 6.973572 4.554368 8.068892 7.733146 9.120480 2.902297 6.422465 7.833255 8.631392 7.150880 8.867187 6.550997 6.930085 5.891657 8.825752 3.461708 3.495345 2.199382 3.990032 2.172294 1.094698 9.727222 4.515646 4.227936 5.369582 9.573810 8.153127 8.698659 6.293375 7.950176 8.585425 9.185802 9.810250 6.949119 6.129414 5.874302 7.909366 6.153653 6.147414 9.884541 6.113113 5.082909 2.518205 0.000000 2.563021 9.334766 8.882146 2.707128 6.904777 3.198871 12.109400 14.976841 5.653269 4.495458 7.205197 6.166634 5.608133 8.730094 9.235530 2.164296 9.510367 11.160444 11.079669 10.399984 9.430485 10.253262 1.100314 12.262372 12.786759 13.956377 5.002223 4.520780 7.337531 6.733463 7.113110 7.117119 5.580983 6.526250 4.945165 6.638444 5.557457 9.304336 8.936691 10.341632 3.364062 9.203645 10.663778 8.890840 10.398910 0.000000 2.563480 9.163389 8.183243 2.682730 6.598829 3.225441 10.739010 13.464939 5.227291 4.518615 7.001495 5.685253 4.752750 8.434442 8.642744 2.164121 8.578643 9.955756 9.819901 9.356698 8.434475 9.088934 1.099945 10.968544 11.397522 12.493188 5.308096 4.633451 7.194361 6.397683 7.186007 6.451745 4.991259 6.313914 3.877617 5.644806 4.762926 9.093418 8.240021 9.740981 3.406363 8.933818 9.685386 8.021292 9.216515 1.802255 0.000000 12.417066 7.837052 5.548530 10.610911 7.771208 10.395075 3.336737 3.858338 8.197529 9.655573 7.894552 8.419960 7.363235 7.142280 5.614860 10.795640 4.437259 2.273646 3.377618 3.080872 5.086646 4.683887 11.784109 1.087993 2.217276 2.939109 10.300687 9.725270 8.354466 7.706520 8.959238 7.537102 8.916435 9.184792 7.913089 6.318337 7.466784 7.493768 5.291037 5.280659 10.790192 7.558304 3.020209 6.175100 5.576302 12.746415 11.475710 0.000000 12.735052 8.940249 6.326897 10.311587 9.350511 10.984692 1.018066 3.648208 9.444947 10.535278 9.075595 10.127388 8.137717 8.659871 7.303397 10.845967 4.940155 3.277483 2.159818 4.568148 4.283469 2.927754 11.631597 3.267117 2.158785 2.762998 11.455386 10.284869 10.237564 8.390707 10.032754 9.573856 10.396311 11.105008 8.447528 7.409752 7.779269 9.454860 7.310541 7.303200 11.583430 8.226695 5.462484 5.092584 2.893041 12.445018 11.037124 4.275531 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H23BrN4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-6.253992"
                                 y3="-2.149829"
                                 z3="-0.306349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.093217"
                                 y3="4.58573"
                                 z3="0.717485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.088953"
                                 y3="1.982008"
                                 z3="0.614383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.641729"
                                 y3="-0.032092"
                                 z3="2.257493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.130338"
                                 y3="2.24855"
                                 z3="-1.245275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.159551"
                                 y3="0.231754"
                                 z3="-0.009747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.986534"
                                 y3="-1.99961"
                                 z3="0.890331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="8.377898"
                                 y3="-3.629026"
                                 z3="-1.201354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.963616"
                                 y3="1.021261"
                                 z3="-1.078685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.251658"
                                 y3="1.365199"
                                 z3="-0.243029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.632012"
                                 y3="2.972633"
                                 z3="-0.055072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.360751"
                                 y3="0.560219"
                                 z3="-2.501815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.148798"
                                 y3="-0.092458"
                                 z3="-0.38022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.71279"
                                 y3="3.676856"
                                 z3="-0.372476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.837089"
                                 y3="2.677315"
                                 z3="-0.665198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.281443"
                                 y3="-0.37433"
                                 z3="1.211927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.081756"
                                 y3="0.986232"
                                 z3="0.641585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.827983"
                                 y3="-0.415695"
                                 z3="-0.289886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.981951"
                                 y3="-1.037446"
                                 z3="1.000576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.859744"
                                 y3="0.613727"
                                 z3="-0.469045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.245212"
                                 y3="0.3583"
                                 z3="1.918655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.193384"
                                 y3="-0.655661"
                                 z3="2.111784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.25604"
                                 y3="-1.544093"
                                 z3="1.370916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.774519"
                                 y3="-1.037655"
                                 z3="-1.177748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.472378"
                                 y3="-2.004123"
                                 z3="-0.432788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.506558"
                                 y3="-2.886934"
                                 z3="-0.846319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.808476"
                                 y3="2.166243"
                                 z3="-0.769706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.954112"
                                 y3="1.742772"
                                 z3="0.750929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.540877"
                                 y3="2.885881"
                                 z3="-1.94104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.461486"
                                 y3="2.251783"
                                 z3="0.762838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.32687"
                                 y3="3.750915"
                                 z3="0.328604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.452964"
                                 y3="0.358751"
                                 z3="-3.096483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.960841"
                                 y3="-0.36694"
                                 z3="-2.471262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.951385"
                                 y3="1.336844"
                                 z3="-3.027734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.738051"
                                 y3="-1.024822"
                                 z3="-0.330684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.223306"
                                 y3="-0.290454"
                                 z3="-0.948561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.873572"
                                 y3="0.177569"
                                 z3="0.653793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.58699"
                                 y3="4.331246"
                                 z3="-1.254962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.506932"
                                 y3="1.955183"
                                 z3="-1.436339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.757758"
                                 y3="3.204153"
                                 z3="-0.983668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.729049"
                                 y3="-0.123911"
                                 z3="-0.782631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.456916"
                                 y3="4.023655"
                                 z3="1.451091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.736685"
                                 y3="1.089077"
                                 z3="-1.445406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.605104"
                                 y3="0.692465"
                                 z3="2.740684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.308616"
                                 y3="-1.128446"
                                 z3="3.092374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.041151"
                                 y3="-1.274808"
                                 z3="2.093258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.711487"
                                 y3="-2.43319"
                                 z3="1.721412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.940801"
                                 y3="-0.820549"
                                 z3="-2.230812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.323941"
                                 y3="-2.606334"
                                 z3="1.634979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 23 Br 1 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.1215999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H23BrN4O3/c1-18(2,11-21-17(25)7-19)22-9-14(24)10-26-15-3-4-16-12(6-15)5-13(8-20)23-16/h3-6,14,21-24H,7,9-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,21,22,24,20,23,26,11,15,10,18,25,14,17,19,16,9,1,8,6,5,7,2,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.2,12.3,13.3,15.3,16.3,17.3,20.1,25.1/rA:49BrOOO1NNNN1CCCCCCCC3C3C3C3C3C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s5;s9;s9;s2s11;s3s14;s4s6;s3;;s7s18;s17s18;s17;s19s21;s1s16;s18;s7s24;s8s25;s10;s10;s5;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s6;s2;s20;s21;s22;s23;s23;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2184455 0.0529232 0.0466434</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= 20301 NPrTT= 102526 LenC2= 16098 LenP2D= 48667.</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= 307 RedAO= T EigKep= 4.59D-04 NBF= 307</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307</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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49.</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">-1155.82119665927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43041108387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.390785575395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.97482428512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.544413201245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.08422626847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109401983351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.23410632122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149880052753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.27588557015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041779248926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28235894686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006473376714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28442058056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002061633703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28479240129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000371820726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481228531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019884019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481371102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001425713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481385938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481388183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481388477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481388554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481388565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.28481388566</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">-1156.28481389</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.141791848652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.013760985193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.553670549837e+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=      305587 IEndB=      305587 NGot=   939524096 MDV=   939329706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939329706 LenY=   939235016</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523295 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= 660000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.44D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.75D+02 3.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.11D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 7.17D-04 5.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.77D-07 3.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.64D-11 3.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.19D-15 3.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 700 with 150 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 263.05 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">304.934 -57.735 252.907 -16.008 7.827 231.318</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">487.550 -150.239 450.510 -34.554 27.224 496.302</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">PT7727.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T09:36:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.80340 -18.75850 -18.75213 -14.06940 -14.04522 -14.02630 -13.99388 -10.02261 -9.98437 -9.97634 -9.97257 -9.96078 -9.96042 -9.95928 -9.95836 -9.95571 -9.94196 -9.93042 -9.92907 -9.92471 -9.92437 -9.92140 -9.91969 -9.89929 -9.88609 -0.97920 -0.96436 -0.92771 -0.92585 -0.86547 -0.84410 -0.83580 -0.78638 -0.76731 -0.74102 -0.72926 -0.70770 -0.68749 -0.67864 -0.67120 -0.63643 -0.63269 -0.62613 -0.60075 -0.57420 -0.55591 -0.55026 -0.54542 -0.52398 -0.51925 -0.48772 -0.48300 -0.47523 -0.45475 -0.45235 -0.43953 -0.43248 -0.43091 -0.42660 -0.42235 -0.41270 -0.40724 -0.40392 -0.40022 -0.39349 -0.38842 -0.38182 -0.37266 -0.37058 -0.35943 -0.35406 -0.34958 -0.34200 -0.34079 -0.33586 -0.33267 -0.32918 -0.32873 -0.31791 -0.31222 -0.31107 -0.31021 -0.30038 -0.29747 -0.27822 -0.27143 -0.27098 -0.26994 -0.26148 -0.23737 -0.22462 -0.22328 -0.20934 -0.19725 -0.18112</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.08659 -0.07445 -0.03977 -0.03753 -0.03023 -0.01803 0.01872 0.02298 0.03232 0.03812 0.04479 0.04817 0.06895 0.06990 0.07278 0.08285 0.08980 0.09210 0.09633 0.09861 0.10332 0.10557 0.10895 0.11182 0.11379 0.12344 0.12463 0.13008 0.13225 0.13594 0.14012 0.14700 0.15494 0.15571 0.15865 0.16115 0.16390 0.17108 0.17509 0.17747 0.18127 0.18304 0.19067 0.19352 0.19415 0.20803 0.21134 0.21461 0.22446 0.23030 0.23481 0.23887 0.24463 0.24876 0.25291 0.26167 0.26532 0.27154 0.27910 0.28006 0.28527 0.29076 0.29951 0.30060 0.30309 0.30965 0.31140 0.31517 0.32316 0.32958 0.33678 0.34134 0.34795 0.35100 0.35454 0.35903 0.36483 0.37230 0.37667 0.37728 0.38289 0.38774 0.39317 0.39609 0.39886 0.40210 0.40387 0.40643 0.41570 0.42272 0.42419 0.43364 0.44035 0.44306 0.44700 0.44771 0.45677 0.46490 0.48062 0.48465 0.48967 0.49680 0.50237 0.50658 0.51512 0.52460 0.53827 0.54304 0.55190 0.56028 0.56426 0.57907 0.58329 0.61910 0.62116 0.62948 0.63529 0.63756 0.63965 0.66008 0.66898 0.68097 0.68915 0.71219 0.72449 0.75496 0.75984 0.77384 0.78275 0.79461 0.80254 0.80724 0.81568 0.82887 0.84122 0.85874 0.86312 0.87017 0.87417 0.89942 0.90252 0.91313 0.93431 0.94525 0.95770 0.96144 0.97591 0.97874 0.99038 0.99442 1.00534 1.01895 1.02912 1.04863 1.05482 1.06253 1.06762 1.07762 1.07890 1.08939 1.12460 1.13353 1.13766 1.14114 1.14700 1.16598 1.16891 1.18218 1.19450 1.21554 1.23709 1.26854 1.28049 1.31221 1.31909 1.32185 1.34895 1.36168 1.36991 1.44309 1.47154 1.48646 1.55012 1.68552 1.72691 1.82776 6.61193 22.25767 22.37624 22.42178 22.47180 22.50291 22.51811 22.55885 22.56275 22.59563 22.61718 22.62033 22.63841 22.64044 22.64646 22.65130 22.69585 22.72221 22.77541 31.47231 31.47525 31.49891 31.52472 41.51411 41.53914 41.56758</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">Br O O O N N N N C C C C 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="49">-0.043122 -0.443494 -0.319396 -0.261615 -0.349062 -0.349080 -0.470919 -0.024349 0.293200 -0.409037 -0.429655 -0.747263 -0.694401 -0.142572 -0.306242 0.295179 0.388354 0.316032 0.208781 -0.540549 -0.372039 -0.324388 -0.747683 -0.487432 0.351734 -0.246354 0.212518 0.271008 0.246278 0.232483 0.236733 0.242339 0.217865 0.202364 0.216261 0.223794 0.227553 0.214159 0.232315 0.232119 0.313098 0.352608 0.267529 0.253624 0.241305 0.310259 0.308466 0.275844 0.324849</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br O O O N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.043122 -0.090885 -0.319396 -0.261615 -0.102784 -0.035981 -0.146070 -0.024349 0.293200 0.074490 0.039561 -0.084695 -0.026793 0.071587 0.158192 0.295179 0.388354 0.316032 0.208781 -0.273021 -0.118416 -0.083083 -0.128958 -0.211589 0.351734 -0.246354</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25265586e+00 3.75794002e-01 -2.84815009e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.04933782e+02 -5.77347313e+01 2.52906589e+02 -1.60080364e+01 7.82690830e+00 2.31318275e+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">-7.9540 -4.3459 -1.5139 -0.0009 -0.0008 -0.0006 4.4980 8.8482 16.9724</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">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|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="141">-2.6827 7.4304 16.9522 20.5126 29.7001 45.4111 55.3311 59.4883 77.9562 80.0603 86.7731 127.4920 132.0251 136.2446 157.0386 181.1371 191.6439 212.9208 223.1188 245.3960 248.3563 254.2193 276.8997 300.3202 325.1920 332.3858 346.9984 359.9932 388.4607 400.4560 405.6447 422.1954 427.0826 431.9487 468.5347 486.4107 487.1261 513.8933 528.0604 531.1562 559.4485 575.4932 610.8226 611.7247 620.4298 629.9713 631.5859 647.1484 648.8107 660.5836 743.6385 744.8956 773.0356 807.2939 815.0665 829.7827 837.6147 843.4476 861.9525 869.2139 872.0700 912.9884 930.2408 934.2549 942.6345 949.7394 960.7777 973.2194 975.6830 995.9252 1026.3452 1073.8741 1080.4723 1099.7293 1111.7499 1124.1861 1138.0254 1138.9777 1167.6793 1178.1543 1186.4863 1214.9210 1223.0829 1225.1607 1231.8113 1234.9989 1237.2462 1245.4947 1250.8806 1303.4937 1304.9305 1310.6477 1330.2076 1349.3721 1352.9630 1361.9126 1374.6937 1376.1841 1377.9542 1393.4597 1411.6588 1421.8566 1445.7719 1453.5894 1454.1495 1458.2597 1464.9207 1466.0932 1479.3567 1482.4039 1483.0174 1490.0336 1508.9077 1526.9097 1589.5631 1604.8444 1635.9711 2175.7553 2943.3970 2968.9513 2978.6685 2983.4878 2995.0271 3032.2854 3051.7415 3062.3805 3067.9018 3069.4281 3071.2393 3088.1372 3092.4588 3097.2017 3145.4512 3150.7077 3169.0206 3172.1567 3230.4213 3437.5281 3508.6748 3533.0922 3608.8267</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
