<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063662</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.4712"
                        y3="4.3125"
                        z3="0.0759"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-7.6044"
                        y3="1.9232"
                        z3="0.1321"/>
                  <atom elementType="S"
                        id="a3"
                        x3="1.2223"
                        y3="1.3066"
                        z3="-0.5572"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.9901"
                        y3="2.1145"
                        z3="-1.2183"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.9029"
                        y3="2.6725"
                        z3="-0.1669"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.9925"
                        y3="0.8453"
                        z3="-1.9186"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.8583"
                        y3="-1.9840"
                        z3="0.3775"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.0066"
                        y3="-2.2854"
                        z3="-1.9956"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.7177"
                        y3="-1.0016"
                        z3="0.4165"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.5402"
                        y3="1.3689"
                        z3="0.3153"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.4913"
                        y3="0.3472"
                        z3="0.5928"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5098"
                        y3="0.1772"
                        z3="0.5747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9961"
                        y3="0.1945"
                        z3="0.4089"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7572"
                        y3="0.3401"
                        z3="0.3168"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1286"
                        y3="-0.9954"
                        z3="0.3931"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.0702"
                        y3="-2.2846"
                        z3="0.4028"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9340"
                        y3="1.4645"
                        z3="0.2563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9882"
                        y3="1.1453"
                        z3="-0.2729"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.7334"
                        y3="-2.8875"
                        z3="-0.8034"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.1504"
                        y3="0.4717"
                        z3="0.2800"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.7868"
                        y3="-2.9093"
                        z3="1.6119"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5227"
                        y3="2.7307"
                        z3="0.1584"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.3365"
                        y3="1.4149"
                        z3="-0.3994"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.8703"
                        y3="0.4875"
                        z3="0.5373"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.7240"
                        y3="1.7386"
                        z3="0.1831"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.9111"
                        y3="2.8679"
                        z3="0.1211"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.1045"
                        y3="-4.1326"
                        z3="-0.8007"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.1579"
                        y3="-4.1544"
                        z3="1.6145"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.1832"
                        y3="-4.7661"
                        z3="0.4083"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.7066"
                        y3="1.6684"
                        z3="-0.5733"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.8108"
                        y3="-0.2094"
                        z3="1.3267"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.6162"
                        y3="0.9652"
                        z3="0.2205"/>
                  <atom elementType="C"
                        id="a33"
                        x3="7.1762"
                        y3="0.0380"
                        z3="1.1588"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.6216"
                        y3="-2.9848"
                        z3="-3.1770"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.9514"
                        y3="-0.8014"
                        z3="0.3910"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.7529"
                        y3="0.5051"
                        z3="1.5898"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.7889"
                        y3="-0.4073"
                        z3="0.3240"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.0479"
                        y3="-2.4404"
                        z3="2.5568"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.3609"
                        y3="3.8556"
                        z3="0.0451"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.1904"
                        y3="-4.6685"
                        z3="-1.6961"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.0664"
                        y3="-4.6474"
                        z3="2.5559"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.6730"
                        y3="-5.7356"
                        z3="0.4118"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.0574"
                        y3="2.3909"
                        z3="-1.3038"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.4781"
                        y3="-0.9359"
                        z3="2.0626"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.6813"
                        y3="1.1465"
                        z3="0.1018"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.8983"
                        y3="-0.4994"
                        z3="1.7674"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.9139"
                        y3="-2.3616"
                        z3="-4.0288"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.1598"
                        y3="-3.9332"
                        z3="-3.2791"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.4649"
                        y3="-3.1112"
                        z3="-3.2358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
               </bondArray>
               <formula concise="C 23 H 15 Br 2 N 3 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">606.2018000000002</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/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/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-10548.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=000063662.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000063662</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 79 32 32 16 16 16 16 14 14 14 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">3 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="53">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 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 3 3 4 4 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 16 16 17 19 20 20 21 21 22 23 23 24 25 26 27 27 28 28 29 30 30 31 31 32 32 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">22 25 5 6 12 18 18 23 15 19 34 13 15 16 13 17 18 24 13 35 36 15 17 20 19 21 22 27 25 37 28 38 26 24 30 31 26 39 29 40 29 41 42 32 43 33 44 33 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.9012 1.8901 1.456 1.4557 1.7505 1.7959 1.6843 1.7242 1.2288 1.3633 1.4259 1.3969 1.4111 1.4372 1.2977 1.3983 1.2804 1.3872 1.5151 1.0892 1.0941 1.478 1.3948 1.3999 1.3899 1.3901 1.3998 1.3949 1.3941 1.0873 1.3949 1.0867 1.3957 1.3981 1.4042 1.4119 1.3928 1.088 1.3949 1.0844 1.3948 1.0861 1.0862 1.3971 1.0857 1.3978 1.0863 1.3906 1.0869 1.0866 1.0952 1.0952 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">5 5 5 6 6 12 18 19 13 13 15 13 18 3 3 3 13 13 35 9 9 10 15 15 17 7 7 9 9 9 19 10 10 14 3 3 4 8 8 16 14 14 25 16 16 28 1 1 17 4 4 24 11 11 23 2 2 20 22 22 25 19 19 29 21 21 29 27 27 28 23 23 32 24 24 33 30 30 33 31 31 32 8 8 8 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 3 4 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 12 18 12 18 18 23 34 15 16 16 17 24 13 35 36 35 36 36 10 12 12 17 20 20 9 14 14 19 21 21 14 22 22 4 11 11 16 27 27 25 37 37 28 38 38 17 26 26 24 30 30 23 31 31 20 26 26 25 39 39 29 40 40 29 41 41 28 42 42 32 43 43 33 44 44 33 45 45 32 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">120.8869 110.0368 104.923 109.6342 105.9511 103.8813 87.9619 116.9898 120.8393 122.113 117.0153 118.8711 107.4873 109.0516 107.7931 108.4285 113.2514 108.5996 109.6123 123.9651 120.2021 115.7829 118.6607 120.6352 120.6927 126.1856 118.2764 115.4717 120.3098 118.9942 120.696 122.0949 118.9468 118.9475 116.3828 123.3234 120.2939 121.2511 119.0955 119.6534 119.7852 120.4881 119.7265 119.6466 120.8905 119.4629 121.5359 117.8557 120.6083 109.084 129.0406 121.8753 115.1729 126.1498 118.6773 119.998 120.016 119.9859 119.9803 120.1588 119.8609 120.0026 124.2032 115.7942 120.0068 119.993 120.0002 119.9947 120.0762 119.9291 118.2957 121.2484 120.4558 119.7484 120.3224 119.9292 120.8617 119.4705 119.6678 120.5414 119.628 119.8306 107.0522 111.6726 111.6473 106.8037 106.7768 112.4874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">5 5 5 6 6 6 18 18 18 5 5 6 6 12 12 23 23 18 18 34 34 19 19 19 15 15 16 16 13 13 16 16 13 13 15 15 17 17 13 13 24 24 18 18 3 3 35 35 36 36 17 17 20 20 15 15 20 20 15 15 17 17 9 9 21 21 9 9 19 19 10 10 14 14 8 8 16 16 14 14 37 37 16 16 38 38 1 1 17 17 4 4 30 30 4 4 24 24 11 11 23 23 2 2 20 20 19 19 40 40 21 21 41 41 23 23 43 43 24 24 44 44 30 30 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 23 23 19 19 34 34 34 13 13 13 13 15 15 15 15 16 16 16 16 13 13 17 17 18 18 24 24 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 27 27 27 27 25 25 25 25 28 28 28 28 26 26 26 26 24 24 24 24 30 30 30 30 31 31 31 31 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">13 35 36 13 35 36 13 35 36 4 11 4 11 4 11 3 11 24 30 16 27 47 48 49 10 12 10 12 7 14 7 14 19 21 19 21 9 12 14 22 3 4 23 31 9 10 9 10 9 10 7 9 7 9 10 22 10 22 25 37 25 37 8 27 8 27 28 38 28 38 1 26 1 26 29 40 29 40 2 26 2 26 29 41 29 41 25 39 25 39 11 31 11 31 32 43 32 43 33 44 33 44 22 39 22 39 28 42 28 42 27 42 27 42 33 45 33 45 32 46 32 46 31 46 31 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">69.4821 -167.1883 -48.6004 -65.7737 57.5558 176.1437 -178.6489 -55.3194 63.2685 -64.4539 115.548 64.5012 -115.497 -179.992 0.0099 179.988 -0.0138 0.0121 -179.9889 179.9987 -0.041 -179.9732 63.4574 -63.45 -3.4856 173.8355 174.3811 -8.2979 178.8633 1.8947 0.8915 -176.0771 -87.9023 92.0517 90.0417 -90.0043 1.9317 -175.4971 1.0669 179.8556 -179.9918 0.0101 0.0006 179.9844 137.4672 -45.0002 17.451 -165.0164 -104.5579 72.9747 -176.3619 0.8601 2.4221 179.6441 -2.406 178.8053 178.8106 0.022 -178.8167 1.0336 -0.0575 179.7928 -0.0805 179.9595 179.9663 0.0062 -179.9602 -0.01 -0.0063 179.9439 1.0068 -178.8594 179.8341 -0.0321 -179.9608 0.0535 0.0001 -179.9856 179.97 0.1028 0.1185 -179.7487 0.0001 179.9834 -179.9508 0.0324 -179.7931 0.1182 0.078 179.9892 -0.0099 -179.995 179.991 0.0059 179.9993 0.0039 -0.0018 -179.9972 -179.9908 0.0184 -0.0076 -179.9984 -179.9802 0.1082 -0.1131 179.9754 -0.0063 -179.9922 179.9806 -0.0054 0.0061 179.9921 -179.9771 0.0089 -0.0008 -179.9985 179.9947 -0.003 0.0052 179.9967 179.996 -0.0125 -0.001 -179.9925 179.9967 0.0052</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">277</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= 28920 NPrTT= 145718 LenC2= 22881 LenP2D= 67179.</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= 388 RedAO= T EigKep= 4.25D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 28 out of a maximum of 277</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">0.00105 0.00242 0.00848 0.01089 0.01332 0.01360 0.01494 0.01698 0.01789 0.01875 0.01885 0.01960 0.02005 0.02014 0.02029 0.02056 0.02075 0.02086 0.02105 0.02124 0.02132 0.02148 0.02154 0.02157 0.02157 0.02159 0.02163 0.02163 0.02169 0.02177 0.02179 0.02186 0.02201 0.02207 0.02369 0.02574 0.02623 0.03558 0.04384 0.04981 0.05110 0.07459 0.08007 0.08834 0.08983 0.10187 0.10802 0.12213 0.12952 0.13465 0.15160 0.15658 0.15966 0.15979 0.15994 0.15999 0.16000 0.16000 0.16002 0.16010 0.16023 0.16170 0.16316 0.16574 0.18290 0.18631 0.20563 0.21985 0.21999 0.22430 0.22544 0.22897 0.23263 0.23534 0.24322 0.24425 0.24566 0.24593 0.24687 0.24786 0.24953 0.25009 0.25022 0.25046 0.25117 0.25240 0.25768 0.26276 0.26631 0.28851 0.30047 0.31912 0.32869 0.34064 0.34218 0.34311 0.34479 0.34486 0.34910 0.35043 0.35100 0.35173 0.35181 0.35211 0.35250 0.35254 0.35284 0.35301 0.35352 0.35829 0.39340 0.40036 0.40425 0.41191 0.42063 0.42202 0.42248 0.42489 0.42976 0.43964 0.44303 0.45040 0.45380 0.45593 0.45651 0.45936 0.46127 0.46481 0.46567 0.46649 0.46697 0.46932 0.47925 0.48546 0.52180 0.57190 0.65229 0.68400 0.74185 0.90543 0.91837</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.86011246D-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">0.00116375 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">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 R51 R52 R53 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 D122 D123 D124 D125 D126</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">0.000104 0.000010 0.004011 0.001164</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">-7.291882e-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="53">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 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 3 3 4 4 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 16 16 17 19 20 20 21 21 22 23 23 24 25 26 27 27 28 28 29 30 30 31 31 32 32 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">22 25 5 6 12 18 18 23 15 19 34 13 15 16 13 17 18 24 13 35 36 15 17 20 19 21 22 27 25 37 28 38 26 24 30 31 26 39 29 40 29 41 42 32 43 33 44 33 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.9459 1.9551 1.6318 1.6319 2.0447 1.9061 1.8244 1.822 1.2596 1.3895 1.4735 1.4091 1.4411 1.4553 1.3297 1.3906 1.3012 1.4132 1.4793 1.0969 1.098 1.4817 1.4343 1.4151 1.4237 1.4067 1.4302 1.4157 1.4004 1.0932 1.4126 1.0948 1.4032 1.4367 1.4085 1.4148 1.4193 1.0926 1.4123 1.0935 1.4131 1.094 1.0955 1.4122 1.0939 1.407 1.0937 1.4228 1.0951 1.0947 1.0983 1.1057 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">5 5 5 6 6 12 18 19 13 13 15 13 18 3 3 3 13 13 35 9 9 10 15 15 17 7 7 9 9 9 19 10 10 14 3 3 4 8 8 16 14 14 25 16 16 28 1 1 17 4 4 24 11 11 23 2 2 20 22 22 25 19 19 29 21 21 29 27 27 28 23 23 32 24 24 33 30 30 33 31 31 32 8 8 8 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 3 4 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 12 18 12 18 18 23 34 15 16 16 17 24 13 35 36 35 36 36 10 12 12 17 20 20 9 14 14 19 21 21 14 22 22 4 11 11 16 27 27 25 37 37 28 38 38 17 26 26 24 30 30 23 31 31 20 26 26 25 39 39 29 40 40 29 41 41 28 42 42 32 43 43 33 44 44 33 45 45 32 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">120.462 115.4672 102.8225 106.3058 109.1984 100.5665 85.256 118.7935 121.2052 121.805 116.9723 118.7249 110.7801 110.3556 100.8635 99.5785 117.5263 112.1681 114.047 124.1401 119.6447 116.2148 119.8731 118.5353 121.5911 121.3153 124.3944 114.2862 119.1919 120.212 120.5359 121.7274 120.6738 117.5985 118.3817 122.9317 118.6847 115.0219 125.552 119.4208 118.6287 118.678 122.6933 120.0516 119.1381 120.8038 119.79 118.8813 121.3282 110.8979 127.7692 121.3311 114.3758 125.4981 120.126 119.7447 118.5156 121.7397 119.1135 120.3324 120.554 119.5908 120.319 120.0901 119.4764 120.0461 120.4763 120.9181 119.1814 119.9005 117.8026 121.6076 120.5899 118.5312 119.476 121.9925 121.2728 119.1918 119.5354 120.9362 119.6456 119.4182 103.968 110.3279 110.4503 110.9965 109.4702 111.386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">5 5 5 6 6 6 18 18 18 5 5 6 6 12 12 23 23 18 18 34 34 19 19 19 15 15 16 16 13 13 16 16 13 13 15 15 17 17 13 13 24 24 18 18 3 3 35 35 36 36 17 17 20 20 15 15 20 20 15 15 17 17 9 9 21 21 9 9 19 19 10 10 14 14 8 8 16 16 14 14 37 37 16 16 38 38 1 1 17 17 4 4 30 30 4 4 24 24 11 11 23 23 2 2 20 20 19 19 40 40 21 21 41 41 23 23 43 43 24 24 44 44 30 30 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 23 23 19 19 34 34 34 13 13 13 13 15 15 15 15 16 16 16 16 13 13 17 17 18 18 24 24 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 27 27 27 27 25 25 25 25 28 28 28 28 26 26 26 26 24 24 24 24 30 30 30 30 31 31 31 31 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">13 35 36 13 35 36 13 35 36 4 11 4 11 4 11 3 11 24 30 16 27 47 48 49 10 12 10 12 7 14 7 14 19 21 19 21 9 12 14 22 3 4 23 31 9 10 9 10 9 10 7 9 7 9 10 22 10 22 25 37 25 37 8 27 8 27 28 38 28 38 1 26 1 26 29 40 29 40 2 26 2 26 29 41 29 41 25 39 25 39 11 31 11 31 32 43 32 43 33 44 33 44 22 39 22 39 28 42 28 42 27 42 27 42 33 45 33 45 32 46 32 46 31 46 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-0.5313 124.4378 -118.6147 -136.9492 -11.9801 104.9674 109.2786 -125.7523 -8.8048 -7.9538 172.5508 121.082 -58.4134 -127.3638 53.1408 -178.802 0.7152 -0.5978 179.8896 -179.1341 1.7109 -179.162 61.7666 -61.8182 2.6125 -177.1461 -178.9534 1.288 179.4167 -1.2903 0.9098 -179.7971 -74.6982 108.108 103.7991 -73.3947 -2.1142 177.652 0.4499 -179.3195 178.9019 -0.592 0.0662 -179.8422 105.2528 -74.5245 -9.5842 170.6385 -144.6987 35.524 179.0369 -0.2312 -0.7266 -179.9947 0.6849 -179.5389 -179.559 0.2173 179.6352 -0.3246 -0.1241 179.9161 2.6339 -178.1554 179.8185 -0.9709 178.0241 -1.0469 0.8683 -178.2027 -0.173 179.5657 -179.9517 -0.213 179.6846 -0.1731 0.5637 -179.294 -179.8641 0.0202 0.094 179.9783 -0.3568 -179.9633 178.6985 -0.908 179.8578 -0.0477 0.1168 -179.7887 0.4554 -179.6308 -179.9956 -0.0818 179.5555 -0.4565 0.0886 -179.9235 179.9224 0.1297 0.0188 -179.7739 179.8689 -0.2258 -0.0167 179.8885 -0.063 179.8661 179.795 -0.2759 -0.0451 -179.9737 179.5596 -0.369 -0.0358 179.9427 179.9761 -0.0454 0.0333 -179.9063 179.8206 -0.1191 -0.0253 179.9145 179.9963</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.4712"
                                 y3="4.3125"
                                 z3="0.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.6044"
                                 y3="1.9232"
                                 z3="0.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.2223"
                                 y3="1.3066"
                                 z3="-0.5572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.9901"
                                 y3="2.1145"
                                 z3="-1.2183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.9029"
                                 y3="2.6725"
                                 z3="-0.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.9925"
                                 y3="0.8453"
                                 z3="-1.9186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.8583"
                                 y3="-1.9840"
                                 z3="0.3775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.0066"
                                 y3="-2.2854"
                                 z3="-1.9956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.7177"
                                 y3="-1.0016"
                                 z3="0.4165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.5402"
                                 y3="1.3689"
                                 z3="0.3153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.4913"
                                 y3="0.3472"
                                 z3="0.5928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5098"
                                 y3="0.1772"
                                 z3="0.5747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.9961"
                                 y3="0.1945"
                                 z3="0.4089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.7572"
                                 y3="0.3401"
                                 z3="0.3168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.1286"
                                 y3="-0.9954"
                                 z3="0.3931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.0702"
                                 y3="-2.2846"
                                 z3="0.4028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9340"
                                 y3="1.4645"
                                 z3="0.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9882"
                                 y3="1.1453"
                                 z3="-0.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.7334"
                                 y3="-2.8875"
                                 z3="-0.8034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.1504"
                                 y3="0.4717"
                                 z3="0.2800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.7868"
                                 y3="-2.9093"
                                 z3="1.6119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5227"
                                 y3="2.7307"
                                 z3="0.1584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.3365"
                                 y3="1.4149"
                                 z3="-0.3994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.8703"
                                 y3="0.4875"
                                 z3="0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.7240"
                                 y3="1.7386"
                                 z3="0.1831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.9111"
                                 y3="2.8679"
                                 z3="0.1211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.1045"
                                 y3="-4.1326"
                                 z3="-0.8007">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="-0.1579"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.1832"
                                 y3="-4.7661"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.7066"
                                 y3="1.6684"
                                 z3="-0.5733">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.8108"
                                 y3="-0.2094"
                                 z3="1.3267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.6162"
                                 y3="0.9652"
                                 z3="0.2205">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.1762"
                                 y3="0.0380"
                                 z3="1.1588">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.6216"
                                 y3="-2.9848"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.9514"
                                 y3="-0.8014"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 y3="0.5051"
                                 z3="1.5898">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.7889"
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                                 id="a40"
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                                 y3="-4.6685"
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                           </atom>
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                                 id="a41"
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                                 y3="-4.6474"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="-5.7356"
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                                 id="a43"
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                                 y3="2.3909"
                                 z3="-1.3038">
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                                 id="a44"
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                                 y3="-0.9359"
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                                 id="a45"
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                                 y3="1.1465"
                                 z3="0.1018">
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                                 id="a46"
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                                 y3="-0.4994"
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                                 id="a47"
                                 x3="-0.9139"
                                 y3="-2.3616"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.1598"
                                 y3="-3.9332"
                                 z3="-3.2791">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.4649"
                                 y3="-3.1112"
                                 z3="-3.2358">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 15 Br 2 N 3 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">606.2018000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">537.6387 -321.2026 29.4862 92.7553 23.4669 10.0387 57.1395 -135.4468 -22.2292 -32.2483</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="1.062504">
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                           </atom>
                           <atom elementType="Br"
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                                 x3="-5.96187"
                                 y3="3.670581"
                                 z3="0.54239">
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                                 x3="1.747596"
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                                 z3="-1.230794">
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                           <atom elementType="S"
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                                 x3="3.275075"
                                 y3="1.881831"
                                 z3="-1.536092">
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                           <atom elementType="O"
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                                 y3="-0.031123"
                                 z3="-2.309438">
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                           <atom elementType="O"
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                                 y3="-2.329521"
                                 z3="-1.677584">
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                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.033251"
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                                 y3="-1.433093"
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                                 x3="-0.551621"
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                                 z3="0.704917">
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                           <atom elementType="N"
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                                 x3="3.92738"
                                 y3="0.023301"
                                 z3="0.313492">
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                           </atom>
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                                 x3="0.799712"
                                 y3="-1.278337"
                                 z3="0.54477">
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                           </atom>
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                                 x3="-0.534371"
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                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.009473"
                                 y3="0.634976"
                                 z3="0.491025">
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                                 id="a15"
                                 x3="-3.000854"
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                                 x3="-1.611932"
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                                 x3="-1.774966"
                                 y3="1.342418"
                                 z3="0.672183">
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                                 x3="3.108384"
                                 y3="0.289087"
                                 z3="-0.662083">
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                                 x3="-1.174688"
                                 y3="-3.436617"
                                 z3="-0.969338">
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                                 id="a20"
                                 x3="-4.251992"
                                 y3="1.310962"
                                 z3="0.448971">
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                                 id="a21"
                                 x3="-2.022186"
                                 y3="-3.714818"
                                 z3="1.320885">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.840711"
                                 y3="2.763987"
                                 z3="0.814863">
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                                 y3="2.185223"
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                                 id="a24"
                                 x3="4.844175"
                                 y3="1.082222"
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                                 id="a25"
                                 x3="-4.263096"
                                 y3="2.704007"
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                                 id="a26"
                                 x3="-3.066779"
                                 y3="3.445332"
                                 z3="0.774915">
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                                 id="a27"
                                 x3="-1.135598"
                                 y3="-4.843386"
                                 z3="-1.122792">
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                                 id="a28"
                                 x3="-1.985481"
                                 y3="-5.118585"
                                 z3="1.167294">
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                                 id="a29"
                                 x3="-1.541608"
                                 y3="-5.67304"
                                 z3="-0.054355">
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                                 x3="5.503237"
                                 y3="3.318694"
                                 z3="-0.345355">
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                                 x3="5.870995"
                                 y3="1.117296"
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                                 x3="6.704964"
                                 y3="2.249154"
                                 z3="1.52999">
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                                 y3="-2.993503"
                                 z3="-3.249736">
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                                 y3="-2.373979"
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                                 x3="1.501104"
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                                 x3="-2.382169"
                                 y3="-3.261752"
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                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 15 Br 2 N 3 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">606.2018000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.782127 0.000000 5.587003 9.145436 0.000000 4.742426 9.635397 3.204344 0.000000 5.213387 8.304957 1.631822 3.143346 0.000000 7.203511 10.556206 1.631889 4.296694 2.833013 0.000000 6.622042 5.572628 5.989083 8.257795 5.743174 6.781277 0.000000 6.997105 8.423173 3.083596 6.002745 3.029746 3.249471 3.992710 0.000000 5.467205 6.657790 3.840251 6.276475 4.006508 4.705556 2.355885 2.721820 0.000000 3.145232 6.182964 3.405087 4.594062 3.422418 4.864569 4.164162 4.146668 2.420069 0.000000 5.639253 10.542879 2.832512 2.701961 4.003129 3.424612 8.114714 5.813664 5.802597 4.544062 0.000000 5.190222 8.379187 2.044664 4.521512 3.116548 2.952515 4.852444 3.195008 2.497197 2.386321 3.395594 0.000000 4.467822 6.930482 2.910910 5.023806 3.262089 4.081234 3.631711 3.122557 1.409069 1.329727 4.517105 1.479341 0.000000 4.258319 4.234877 5.292204 6.720075 4.857944 6.567432 2.427034 4.542703 2.455350 2.467589 6.966032 4.263044 2.784521 0.000000 5.453624 5.398978 5.004734 7.095450 4.792003 5.989118 1.259572 3.581992 1.441111 2.905469 6.981876 3.830825 2.483229 1.481709 0.000000 6.860574 7.867990 4.168090 7.057070 4.590765 4.522769 2.764750 2.372934 1.455318 3.742041 6.254113 2.908327 2.502985 3.789080 2.469258 0.000000 2.932114 4.792427 4.597953 5.538083 4.237005 6.060250 3.696832 4.750032 2.789721 1.390627 5.863913 3.676079 2.340821 1.434330 2.523859 4.244810 0.000000 5.117329 9.754730 1.906110 1.824420 2.770687 2.888265 7.424389 4.971115 5.207294 3.926662 1.301209 3.040276 3.951184 6.235180 6.294282 5.760541 5.170771 0.000000 7.566837 8.701419 3.866446 6.957549 4.208702 3.841306 3.621894 1.389468 2.483113 4.489327 6.296648 3.293775 3.249401 4.698613 3.437198 1.423667 5.088625 5.685066 0.000000 4.784627 2.915512 6.617161 7.805325 5.999310 7.904964 2.876498 5.672352 3.755276 3.762166 8.281216 5.677443 4.199378 1.415125 2.490246 4.956361 2.487262 7.513574 5.832745 0.000000 7.723679 8.406621 5.342485 8.218624 5.942220 5.547480 3.161424 3.679112 2.481365 4.676930 7.098289 3.808136 3.501488 4.536972 3.188956 1.406727 5.104662 6.803394 2.457798 5.566932 0.000000 1.945871 4.228487 5.533607 5.698812 5.010587 7.101835 4.874734 6.035520 4.219829 2.451257 6.405748 4.835821 3.654513 2.450217 3.814581 5.674993 1.430223 5.727131 6.486482 2.838914 6.501069 0.000000 5.335244 10.775758 4.342041 1.821999 4.767098 5.196159 9.488142 7.367212 7.359750 5.544604 2.395226 5.278846 5.997486 7.884320 8.279067 8.096428 6.587241 2.469486 8.128701 9.004195 9.085963 6.647944 0.000000 5.755109 11.111791 4.073163 2.692838 4.966415 4.710790 9.263283 7.118073 7.001075 5.414460 1.413154 4.683143 5.647541 7.866379 8.078492 7.578513 6.626463 2.234928 7.668679 9.099191 8.416094 6.900327 1.436731 0.000000 4.227174 1.955123 7.250588 7.875689 6.526290 8.680247 4.274543 6.747759 4.876256 4.228070 8.622491 6.441527 5.008130 2.421269 3.769756 6.189752 2.837469 7.857602 7.048518 1.400356 6.837766 2.433405 9.002312 9.250986 0.000000 2.897092 2.913134 6.800253 6.928521 6.112618 8.344519 5.116726 6.921990 5.082836 3.737262 7.800094 6.108663 4.810871 2.825239 4.306838 6.510177 2.470138 7.082336 7.347356 2.463027 7.256515 1.403236 7.925815 8.260901 1.419293 0.000000 8.951760 9.927405 4.871325 8.053161 5.359568 4.401706 4.585085 2.494413 3.777400 5.849021 7.168075 4.385860 4.566309 6.010680 4.655295 2.451720 6.472627 6.675771 1.415654 7.075193 2.833948 7.881866 9.144077 8.573644 8.347637 8.719725 0.000000 9.082993 9.667037 6.109669 9.164473 6.805704 5.950718 4.228663 4.222563 3.775278 5.993006 7.882252 4.784594 4.748306 5.882972 4.473219 2.442263 6.483364 7.650947 2.837534 6.855081 1.412621 7.891774 10.004704 9.248680 8.167745 8.640824 2.458156 0.000000 9.619585 10.353651 5.899937 9.081413 6.549536 5.442955 4.827180 3.754330 4.267244 6.476315 7.905279 5.015391 5.169685 6.499473 5.064739 2.812460 7.056839 7.585428 2.444057 7.508383 2.440671 8.486957 10.022299 9.312371 8.831676 9.282163 1.412348 1.413107 0.000000 5.897335 11.504807 5.730794 2.906395 6.019480 6.564489 10.719939 8.729179 8.652530 6.687056 3.711741 6.636879 7.275113 8.964826 9.491777 9.456203 7.610078 3.874810 9.519362 9.991317 10.434493 7.455694 1.408495 2.480436 9.830398 8.643855 10.549791 11.382296 11.426539 0.000000 6.648971 12.140973 5.334858 4.047468 6.348565 5.798142 10.334646 8.321362 8.049664 6.483093 2.514057 5.685053 6.705093 8.947678 9.154590 8.569103 7.691149 3.588789 8.737738 10.176560 9.256078 7.913029 2.471069 1.414777 10.295424 9.262387 9.558437 10.035153 10.168098 2.879281 0.000000 6.756315 12.489756 6.662052 4.167168 7.181256 7.359113 11.639238 9.714166 9.499541 7.556945 4.221434 7.353072 8.100924 9.909176 10.403521 10.245123 8.534569 4.756465 10.377970 10.965478 11.100818 8.385456 2.415307 2.814348 10.804855 9.591583 11.342577 12.007630 12.111714 1.412206 2.462250 0.000000 7.093925 12.784541 6.498537 4.615184 7.320855 7.034711 11.466381 9.536340 9.234708 7.469596 3.761551 6.948803 7.855023 9.902289 10.253834 9.852644 8.571302 4.645691 10.033123 11.050054 10.572410 8.590985 2.807942 2.425488 11.017535 9.873599 10.900266 11.399077 11.544577 2.470826 1.407047 1.422846 0.000000 8.037311 9.500845 3.576094 6.313302 3.351957 3.267442 5.250803 1.473513 4.192444 5.402626 6.332996 4.320353 4.477752 5.850109 4.960123 3.736368 6.017293 5.426086 2.464576 6.886392 4.919546 7.203284 7.754416 7.594428 7.906749 8.064053 2.925868 5.166807 4.336662 9.086124 8.827751 10.119315 10.006272 0.000000 6.267380 9.097515 2.495827 5.341940 3.721080 2.766659 4.954571 3.002376 2.701183 3.359001 3.920193 1.096871 2.211652 4.884499 4.139800 2.520508 4.543468 3.714163 2.753063 6.284542 3.243681 5.798658 6.036342 5.292255 7.197119 7.010187 3.590494 3.980471 4.116503 7.418662 6.190800 8.059153 7.530324 4.058224 0.000000 4.882054 8.718459 2.476581 4.231277 3.667415 3.422501 5.680211 4.274061 3.358208 2.576461 2.716274 1.098019 2.149397 4.785867 4.587798 3.874615 3.945263 2.704456 4.362650 6.172241 4.583859 4.891613 4.638711 3.897420 6.767530 6.241751 5.381996 5.563193 5.900021 5.943909 4.771813 6.523997 6.030761 5.327359 1.841280 0.000000 5.877636 3.061241 7.268528 8.714963 6.650764 8.426432 2.539160 5.874704 4.091520 4.629402 9.118110 6.295284 4.832372 2.163922 2.669646 5.060447 3.463886 8.340087 5.904049 1.093231 5.532168 3.931814 9.966034 10.016156 2.193165 3.466739 7.019490 6.706968 7.360714 10.997241 11.103132 11.979678 12.028504 7.045126 6.759159 6.895407 0.000000 7.472928 7.986746 5.887569 8.532108 6.482635 6.284877 3.139740 4.535210 2.689119 4.614293 7.372436 4.119077 3.628656 4.321192 3.141009 2.162656 4.904816 7.157934 3.442966 5.258363 1.094753 6.217949 9.296675 8.611022 6.471444 6.901459 3.928433 2.185835 3.439743 10.593338 9.375168 11.201368 10.651985 5.868962 3.733535 4.718095 5.234764 0.000000 2.993176 3.010119 7.592905 7.313437 6.857350 9.178545 6.187800 7.922814 6.148055 4.619404 8.367013 7.004783 5.781119 3.917821 5.399373 7.584523 3.459597 7.675008 8.404105 3.449109 8.328440 2.170585 8.214878 8.667335 2.187424 1.092610 9.786331 9.718871 10.365625 8.772537 9.615129 9.698101 10.085936 9.013966 7.954258 7.037932 4.369969 7.945400 0.000000 9.614899 10.665385 5.120502 8.258490 5.527995 4.393318 5.443070 2.781817 4.662292 6.583035 7.490230 5.038943 5.339542 6.819306 5.519441 3.447102 7.237892 6.946735 2.182360 7.861895 3.927406 8.613371 9.402095 8.881988 9.107411 9.459053 1.093488 3.446292 2.176932 10.799182 9.894208 11.624335 11.219760 2.620343 4.256351 6.030111 7.801668 5.021914 10.507109 0.000000 9.827229 10.224783 7.092316 10.103196 7.853229 6.908239 4.897971 5.316153 4.655876 6.805986 8.670955 5.646105 5.611909 6.613119 5.240050 3.433232 7.250428 8.544874 3.931532 7.501246 2.177146 8.624665 10.844666 10.012354 8.806637 9.323903 3.449303 1.094018 2.182183 12.205753 10.701380 12.754624 12.069171 6.240561 4.834496 6.316778 7.290270 2.521068 10.389581 4.349218 0.000000 10.701241 11.364306 6.771308 9.971615 7.459655 6.118973 5.804905 4.653762 5.362649 7.556333 8.708642 5.993446 6.242452 7.575877 6.128417 3.907906 8.152201 8.441979 3.432728 8.547694 3.434394 9.582297 10.875148 10.117396 9.887005 10.368135 2.168746 2.177205 1.095452 12.280754 10.922054 12.929409 12.312727 4.995158 5.033518 6.839836 8.343391 4.348963 11.453353 2.494722 2.514069 0.000000 5.969054 11.454196 6.244280 3.139239 6.260200 7.154489 11.071875 9.132534 9.123037 7.086769 4.584914 7.279435 7.775504 9.220662 9.850836 10.002588 7.870359 4.501206 10.030470 10.146855 11.056999 7.576196 2.189857 3.479570 9.879935 8.660570 11.111320 12.045773 12.061757 1.093896 3.973121 2.182477 3.462157 9.428275 8.116923 6.675309 11.163726 11.225567 8.692153 11.328604 12.909683 12.938500 0.000000 7.212491 12.536987 5.561217 4.860301 6.778947 5.841986 10.378542 8.403305 8.064336 6.719721 2.780596 5.656859 6.785596 9.166043 9.244214 8.448934 7.984353 4.034184 8.656191 10.441913 8.993516 8.333242 3.459391 2.172650 10.660013 9.702400 9.368081 9.681640 9.850420 3.972807 1.093664 3.464253 2.192364 8.952996 6.007639 4.709472 11.321660 9.093745 10.124159 9.732973 10.267125 10.547698 5.066683 0.000000 7.410794 13.159133 7.716816 5.067217 8.151668 8.421663 12.617619 10.759223 10.518779 8.502180 5.316298 8.419478 9.115865 10.804462 11.373216 11.304793 9.407148 5.815010 11.449285 11.800925 12.162419 9.141527 3.409586 3.909307 11.547223 10.280770 12.427903 13.087867 13.203637 2.168413 3.446551 1.095065 2.181705 11.145228 9.144475 7.583237 12.836613 12.236681 10.290078 12.702750 13.828848 14.024240 2.503020 4.363035 0.000000 7.946755 13.648586 7.468213 5.709108 8.367525 7.919797 12.337263 10.476527 10.096654 8.366277 4.670518 7.793421 8.730281 10.794298 11.132661 10.674867 9.466570 5.655771 10.896370 11.939741 11.305612 9.471897 3.902478 3.420847 11.896143 10.740668 11.712279 12.094547 12.279030 3.453097 2.168408 2.180151 1.094723 10.964873 8.315280 6.828792 12.917597 11.342736 10.926606 12.047011 12.702523 13.013042 4.353949 2.528079 2.500378 0.000000 7.618491 9.283058 3.373755 5.676788 2.724997 3.321151 5.633411 2.039311 4.539182 5.301630 6.132320 4.510279 4.606497 5.847998 5.208002 4.410503 5.871856 5.077331 3.318421 6.835226 5.708882 6.909315 7.246228 7.279235 7.708461 7.758048 3.986486 6.121632 5.388692 8.515174 8.587509 9.638131 9.670424 1.098303 4.492053 5.437070 7.092186 6.572963 8.634156 3.715937 7.209458 6.084756 8.752396 8.843928 10.623499 10.675387 0.000000 8.828534 9.674668 4.664813 7.357361 4.329561 4.329428 5.280185 2.127404 4.693180 6.176278 7.431005 5.241512 5.235678 6.238537 5.246370 4.096594 6.624266 6.522517 2.783585 7.128102 5.146062 7.821896 8.839897 8.697574 8.220864 8.546953 2.928418 5.226468 4.278581 10.161122 9.928963 11.213748 11.111044 1.105714 4.914464 6.290200 7.123416 6.129900 9.515379 2.450767 6.256393 4.812608 10.470225 10.037567 12.234168 12.068870 1.816355 0.000000 8.546695 10.446749 3.513120 6.338253 3.694540 2.706814 6.044898 2.128002 4.731485 5.873013 6.045073 4.372518 4.869989 6.631605 5.704685 4.106971 6.675256 5.282187 2.785239 7.764031 5.157079 7.879728 7.619162 7.329365 8.780176 8.849377 2.908878 5.226371 4.265028 8.964180 8.482134 9.907760 9.696373 1.104487 3.935579 5.294199 7.965571 6.152823 9.793630 2.406291 6.258254 4.791430 9.387069 8.529400 10.947196 10.609743 1.798562 1.825692 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0909179 0.0611509 0.0401932</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= 360 360 360 360 360 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="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= 28920 NPrTT= 145718 LenC2= 22989 LenP2D= 67350.</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= 388 RedAO= T EigKep= 4.84D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 363 363 364 364 364 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">-2170.41307130145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2169.27442078825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.138650513194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2170.77845227913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.504031490877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2168.58670179672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.191750482407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.19763242467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.610930627948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.23883858876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041206164093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.29987013590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061031547132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30620419003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006334054136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30719205371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000987863678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30735146251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159408802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30738739290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035930390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739412340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006730498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739599137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001867971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739625176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739630096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739630896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739630952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739630958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.30739630947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000108</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">-2171.30739631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.148615956642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.259892230360e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.523485316348e+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=      474936 IEndB=      474936 NGot=   402653184 MDV=   402345821</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345821 LenY=   402194836</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">2.90672129e+00 -1.98483613e+00 3.90647758e-01</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 35 16 16 8 8 8 8 7 7 7 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010228612 0.011618310 -0.000713479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023534541 0.002881603 -0.000611154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053359733 -0.048697973 0.071173205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009860747 0.057743976 -0.059196462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034066535 0.165687195 0.041454798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032267708 -0.056806352 -0.166550371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010997807 -0.052214664 0.003061621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015713909 0.029468580 0.002954946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003969437 -0.006350069 -0.000874778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012686403 0.012087558 0.003614476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006920450 -0.026163720 0.027696115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029941658 -0.047275930 0.038395869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010409774 -0.004971136 -0.000272365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002555665 -0.006653546 0.002170604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012006679 0.038938387 -0.007822471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004396804 0.016022842 0.010553460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025049601 0.011089375 -0.000632257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031831201 -0.014052471 0.008843214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007089117 -0.016188071 -0.018671889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011762887 -0.009464709 0.000827914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442413 -0.002929831 0.008863139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011507792 0.011501170 -0.001368314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033675443 0.001912906 0.000230734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020607087 -0.025085112 0.027898890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012272112 -0.011573583 0.000849361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146571 0.016490527 -0.001108712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011103221 -0.021729467 0.007709646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003401509 -0.007149966 0.014034609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351649 -0.004717275 0.001556345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001347147 0.004998087 -0.005336852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002080832 -0.005596642 0.005743554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010978859 0.012365438 -0.012190387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006583356 -0.013492687 0.013575738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000808506 0.003793978 -0.024102785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002202948 -0.005888556 0.001120273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004204531 0.001318326 0.003350453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001234794 -0.005931801 0.000271707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003303109 0.004678685 0.002891287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000315968 0.003835760 -0.000288027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213276 0.002571065 -0.006942171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861768 -0.002261862 0.005394852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002662802 -0.005473777 -0.000502183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001657804 0.003958217 -0.003959599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004170353 -0.003134580 0.003072558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005229551 0.001605882 -0.001298145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003226990 -0.003004410 0.003363273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549148 0.005942262 -0.000178438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006135 -0.008707454 0.001111787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006669441 -0.004994487 0.000836414</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.166550371</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026476396</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">-2171.43054203669</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056248428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020447585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056188580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000598477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056266446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000778660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056270754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056272155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056272281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056272312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056272298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43056272316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</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">-2171.43056272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.145205131955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.255185906889e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.502531291216e+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=      474936 IEndB=      474936 NGot=   402653184 MDV=   402345821</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345821 LenY=   402194836</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="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string" dictRef="x:label" size="388">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V 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="388">-88.298432 -88.151892 -18.806667 -18.772712 -18.772417 -18.757733 -14.085857 -14.049414 -14.025272 -10.029248 -10.019227 -10.008300 -9.986707 -9.985518 -9.985265 -9.980697 -9.974076 -9.970134 -9.967970 -9.964556 -9.953882 -9.949592 -9.946273 -9.941776 -9.940643 -9.936851 -9.936542 -9.933477 -9.928160 -9.925626 -9.922580 -9.918032 -7.889979 -7.752144 -5.909864 -5.908439 -5.906618 -5.774077 -5.769931 -5.763224 -0.988030 -0.977784 -0.974368 -0.930699 -0.927784 -0.883531 -0.869371 -0.825237 -0.803789 -0.790446 -0.779815 -0.764864 -0.760916 -0.739794 -0.714623 -0.710449 -0.700593 -0.696748 -0.694668 -0.679960 -0.648998 -0.643737 -0.626982 -0.599451 -0.579145 -0.574004 -0.568366 -0.564728 -0.553615 -0.538294 -0.529650 -0.513794 -0.485424 -0.478672 -0.475532 -0.464826 -0.461140 -0.454205 -0.452710 -0.444525 -0.437558 -0.429806 -0.423673 -0.419849 -0.418655 -0.416001 -0.409929 -0.407621 -0.403671 -0.403373 -0.398932 -0.392638 -0.379699 -0.378184 -0.377789 -0.368784 -0.358791 -0.350979 -0.350837 -0.349618 -0.348242 -0.347148 -0.334454 -0.333607 -0.329309 -0.308959 -0.295007 -0.294673 -0.291366 -0.289221 -0.276626 -0.269643 -0.264509 -0.260715 -0.257842 -0.252503 -0.250507 -0.246833 -0.242916 -0.241464 -0.240811 -0.236464 -0.235986 -0.229662 -0.216785 -0.209244 -0.130338 -0.106823 -0.099796 -0.073526 -0.071210 -0.063774 -0.059767 -0.055129 -0.046641 -0.042497 -0.041039 -0.035756 -0.032699 -0.015563 0.005767 0.009886 0.032305 0.035406 0.043478 0.047093 0.053095 0.056215 0.059854 0.068013 0.078518 0.078768 0.080301 0.093003 0.097754 0.099929 0.103761 0.108504 0.112978 0.119311 0.122945 0.124459 0.129615 0.131925 0.135207 0.141231 0.143841 0.152305 0.162105 0.167307 0.169834 0.174831 0.176245 0.181043 0.190806 0.194221 0.196907 0.204218 0.208744 0.217758 0.225123 0.231680 0.235115 0.238663 0.244314 0.245002 0.251557 0.254014 0.258572 0.260124 0.260430 0.271215 0.273273 0.281117 0.293276 0.294098 0.296105 0.299042 0.302480 0.305340 0.313729 0.316503 0.322688 0.323634 0.326659 0.330692 0.332544 0.334796 0.337146 0.338866 0.340920 0.345209 0.351943 0.355828 0.357603 0.361565 0.367533 0.369842 0.372055 0.375743 0.380017 0.382777 0.384595 0.387180 0.388361 0.390179 0.393920 0.395409 0.399090 0.400231 0.405013 0.411395 0.412746 0.418067 0.421684 0.424420 0.431235 0.435707 0.441315 0.448855 0.453835 0.460421 0.466290 0.468664 0.471774 0.479979 0.490546 0.491849 0.500391 0.501921 0.509706 0.518571 0.524027 0.524527 0.527222 0.546658 0.552598 0.558073 0.562882 0.577660 0.579457 0.583475 0.586917 0.589507 0.590966 0.594273 0.599786 0.603067 0.607500 0.622455 0.630550 0.633338 0.649523 0.662174 0.670865 0.677809 0.681303 0.685693 0.695887 0.702977 0.705870 0.718581 0.721825 0.739161 0.752307 0.761945 0.768991 0.774106 0.787491 0.816283 0.821859 0.843134 0.859625 0.867397 0.868931 0.878253 0.882229 0.891767 0.903706 0.913070 0.914460 0.921522 0.933514 0.940914 0.951328 0.960229 0.964624 0.967519 0.975391 0.980319 0.990107 0.999812 1.009329 1.025897 1.028682 1.051757 1.053550 1.080604 1.093683 1.103435 1.120310 1.120717 1.136240 1.141070 1.159684 1.166827 1.174468 1.179694 1.189210 1.221091 1.230569 1.246932 1.257248 1.276815 1.294052 1.349824 1.356964 1.373049 1.421837 1.451610 1.465309 1.488460 1.510057 1.536660 1.718241 1.837337 5.072272 5.094053 5.099790 5.131258 5.201059 5.234659 7.384239 7.492955 7.540542 8.253780 22.256713 22.271118 22.348657 22.426964 22.446143 22.485224 22.508996 22.520675 22.532690 22.537498 22.542566 22.571115 22.600717 22.614050 22.618445 22.637440 22.649642 22.655318 22.661357 22.682668 22.742756 22.758447 22.764083 31.504088 31.518547 31.556831 41.402220 41.430307 41.556024 41.574563 191.644713 191.763977</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="388">121.097954 121.095907 29.115930 29.119043 29.119313 29.116874 22.044167 22.045319 22.044143 15.955230 15.956266 15.952438 15.956806 15.955034 15.955668 15.953225 15.954426 15.953366 15.953168 15.954589 15.951936 15.953836 15.957848 15.955220 15.953100 15.956312 15.954768 15.956185 15.954432 15.955791 15.954228 15.955733 18.406650 18.393924 17.468850 17.473727 17.477128 17.456300 17.461090 17.472491 2.402436 2.423539 2.577169 2.129140 1.932358 2.856995 1.973557 1.481928 1.604779 1.548002 0.961871 1.221912 2.078378 1.425929 1.543218 1.700971 1.680677 1.745761 1.743964 1.704995 2.140324 1.660130 1.668892 1.722690 1.863994 1.604371 1.610956 1.570504 1.574729 1.758222 1.440006 1.469186 1.561472 1.567476 1.567662 1.548503 1.406905 1.474786 1.399933 1.417357 1.755772 1.408294 1.365925 1.303292 1.346899 1.441363 1.385478 1.415736 1.272602 1.400834 1.440296 2.073606 1.414797 1.795557 2.001985 1.286351 1.383908 1.344456 1.428980 1.299964 1.452470 1.382985 1.378958 1.173927 1.675156 1.110495 1.699553 1.531248 1.455801 1.459381 1.986909 0.832788 1.024539 1.212186 2.080367 1.629254 1.353918 2.219955 1.924052 1.396568 1.958294 1.658096 1.586959 2.356293 1.631078 1.731147 2.333778 1.958145 1.702033 2.143488 1.562970 1.485993 1.657963 2.515136 1.976134 1.667943 1.467755 2.114617 2.044138 2.320016 2.029252 2.728493 1.384179 1.008294 0.490742 0.424927 0.452806 0.516714 1.051051 1.601449 1.795708 1.791967 1.789280 1.379030 1.445727 1.922485 1.805531 1.567461 1.205437 1.255002 1.282719 1.305985 1.273407 1.758036 1.719977 1.237403 1.448576 1.460973 1.558337 1.669179 1.770269 1.704553 1.271491 1.454023 1.530891 1.385617 1.349183 1.481789 1.452199 1.865517 1.646064 1.432796 1.588901 1.371766 1.458217 1.433212 1.656041 1.413131 1.376226 1.473218 1.398150 1.690761 1.431078 1.680670 1.443621 1.661085 1.532847 1.669816 1.840941 1.668156 1.397495 1.622792 1.828673 1.553131 1.529512 1.938194 1.361367 1.901482 1.968005 1.535302 1.581236 1.770321 1.914178 1.757617 1.842287 2.028985 1.994781 1.677201 1.650240 1.845239 2.007106 1.904346 1.951724 1.746942 1.864450 1.795157 1.958087 1.781721 2.195600 1.953213 1.790449 2.177535 1.996847 1.861119 1.662359 2.161591 2.172917 1.804802 1.690062 2.283479 1.852926 1.887287 2.045577 1.800719 1.506264 2.230225 1.996859 1.954399 2.244618 1.881635 2.088623 2.156390 2.072170 2.290579 1.815452 2.213137 2.172432 2.384930 2.541846 2.320868 2.441678 2.538342 3.221332 2.366131 2.689922 2.316608 2.494705 2.334986 3.044172 2.070179 2.221372 2.306537 2.217628 2.338249 2.404560 2.263824 2.144903 2.379893 2.762184 2.696160 2.300701 2.289376 2.262601 2.432016 2.448419 2.410966 2.554945 2.353913 2.568179 2.562186 2.556540 2.659297 2.579326 2.700908 2.845754 2.742372 2.763902 2.744328 2.815096 2.814690 2.872369 2.838187 2.832966 2.965160 2.812591 2.977077 2.995492 3.013582 2.923877 2.921399 2.965853 2.812058 2.991294 2.994566 3.024324 2.967024 2.831803 2.848543 2.847358 2.828678 2.913579 2.733785 2.926605 3.016159 2.932661 2.813858 2.725386 2.896178 2.903472 2.960879 2.825411 2.694912 2.684551 2.949220 3.056447 3.095282 3.913000 3.665392 3.334759 3.724879 3.066596 4.289323 4.579625 4.268982 5.212863 5.497431 13.835705 13.879132 13.857968 13.870354 13.862498 13.807841 28.208588 29.095506 5.660786 3.632722 57.404856 57.409068 57.405679 57.407327 57.405571 57.403874 57.409369 57.393084 57.404278 57.395010 57.404012 57.405318 57.402627 57.394356 57.391583 57.396627 57.396479 57.395654 57.397689 57.391166 57.381875 57.381407 57.383383 80.067865 80.070522 80.068125 105.857567 105.854739 105.842714 105.839498 495.358568 495.445913</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.145205131955D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT40624.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 13:31:08 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 Br S S O O O O N N N C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.076283 0.052411 1.075182 0.527344 -0.518980 -0.562221 -0.200671 -0.221252 -0.322588 0.044882 0.071460 -0.758957 0.179660 0.140522 0.129697 0.313356 0.267792 -0.483286 0.279706 -0.267655 -0.330357 -0.432357 -0.394822 0.318463 -0.279188 -0.129549 -0.376126 -0.244139 -0.257825 -0.273016 -0.330593 -0.229969 -0.210891 -0.559913 0.313419 0.313852 0.289673 0.261228 0.273938 0.258253 0.238761 0.236612 0.255846 0.262030 0.243703 0.243702 0.263393 0.226422 0.226766</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="388">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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"
                                rows="388">1.21468 0.79288 1.06233 1.24476 1.34645 0.27376 0.41753 0.53544 0.01404 0.02846 0.02152 1.21521 0.78939 1.03172 1.26757 1.35680 0.25214 0.44410 0.54851 0.01250 0.02124 0.01808 0.74107 1.22730 0.97886 1.00419 1.13419 0.64978 1.79679 1.79572 1.79747 0.20954 0.20879 0.20953 0.69254 0.68809 0.69998 0.46424 0.32854 0.45656 0.74113 1.22720 0.97979 1.00520 1.10716 0.86903 1.79785 1.79406 1.80123 0.21031 0.21098 0.20972 0.69908 0.64857 0.74335 0.51494 0.42783 0.61479 1.13287 0.85891 0.97963 1.02572 1.13057 1.09223 1.03272 0.44506 0.42178 0.40143 1.13288 0.85891 0.97879 1.02377 1.14723 0.90648 1.20063 0.46975 0.32988 0.48024 1.13253 0.85914 0.97529 0.86455 1.11694 1.23182 1.02544 0.28489 0.35807 0.36850 1.13231 0.85936 0.94148 0.91400 1.26227 1.16570 1.00671 0.44038 0.37170 0.18358 1.15923 0.83088 0.82208 0.78225 0.97865 0.96950 1.12501 0.08156 0.14956 0.43013 1.15971 0.83025 0.88480 0.75868 1.08490 0.97534 0.88373 0.17370 -0.03821 0.28621 1.15974 0.83030 0.88566 0.74750 0.90004 1.05874 0.96874 0.01180 0.24183 0.11171 1.17439 0.81387 0.72608 0.84800 0.88576 0.97252 0.76527 0.15114 0.25957 0.15599 1.17440 0.81416 0.77761 0.27730 0.86686 0.88415 0.79857 -0.03155 0.00326 0.17861 1.17431 0.81379 0.75221 0.47155 0.91995 0.89644 0.80535 -0.20168 -0.01912 0.23241 1.17449 0.81381 0.78708 0.23269 0.82808 0.91199 0.75818 0.09584 0.09979 0.16750 1.17427 0.81398 0.75095 0.36679 0.89037 0.78406 0.92632 0.20037 -0.12439 -0.08301 1.17432 0.81383 0.76225 0.36049 0.87799 0.91400 0.80664 0.06042 -0.21271 0.18694 1.17458 0.81382 0.76819 0.70266 0.85247 0.81060 0.85208 0.11754 0.17566 0.16791 1.17443 0.81382 0.77543 0.32217 0.81569 0.89432 0.82912 0.16660 -0.02742 -0.02492 1.17435 0.81394 0.75391 0.56419 0.95106 0.91370 0.75825 0.13930 0.00529 0.19215 1.17440 0.81400 0.75581 0.54172 0.77379 0.92500 0.91084 0.20811 0.02871 0.17876 1.17451 0.81382 0.73915 0.78658 0.82941 0.88708 0.81177 0.02531 0.05439 0.26446 1.17442 0.81386 0.74329 0.67996 0.83328 0.92541 0.82378 0.13544 0.08897 0.12955 1.17438 0.81400 0.76916 0.32090 0.86786 0.82872 0.89229 -0.02078 0.05494 -0.07272 1.17451 0.81396 0.74426 0.71279 0.80352 0.90830 0.81653 -0.01093 0.02175 0.26792 1.17438 0.81399 0.75823 0.51806 0.88561 0.95996 0.77169 -0.11585 0.17850 0.19409 1.17431 0.81408 0.74672 0.54529 0.81556 0.89537 0.92755 0.25078 0.04211 0.13206 1.17437 0.81417 0.75144 0.53894 0.79412 0.91273 0.91012 0.23026 0.03406 0.08928 1.17443 0.81410 0.75622 0.55059 0.76283 0.94427 0.89096 0.20129 0.12827 -0.00351 1.17437 0.81410 0.75201 0.55124 0.84955 0.89902 0.87009 0.08077 0.12981 0.15259 1.17439 0.81408 0.75540 0.54910 0.84502 0.91407 0.85441 0.10513 0.13541 0.17557 1.17443 0.81415 0.75811 0.53259 0.85521 0.90310 0.83821 0.14562 0.12933 0.07880 1.17441 0.81417 0.75681 0.52213 0.86799 0.87654 0.86019 0.17186 0.00056 0.16183 1.17436 0.81427 0.74960 0.70110 0.94679 0.96943 0.71709 0.16427 0.22354 0.08219 0.50210 0.17829 0.50034 0.16388 0.50431 0.20121 0.51284 0.23446 0.50812 0.21609 0.51351 0.23446 0.51460 0.25115 0.51502 0.25417 0.51268 0.23386 0.51113 0.22502 0.51421 0.24769 0.51429 0.24652 0.50888 0.21662 0.51218 0.26778 0.50860 0.24479</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 Br S S O O O O N N N C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.048161 0.042754 0.916827 0.397795 -0.520924 -0.528542 -0.217165 -0.277501 -0.328849 0.000890 0.083929 -0.752576 0.256638 0.154782 0.130533 0.300287 0.255822 -0.435506 0.260758 -0.266141 -0.311141 -0.386477 -0.347957 0.371253 -0.252600 -0.138661 -0.343830 -0.249496 -0.219446 -0.273547 -0.322583 -0.229555 -0.206494 -0.542640 0.319611 0.335779 0.294480 0.252707 0.275790 0.252028 0.234246 0.230804 0.253459 0.263852 0.238103 0.239184 0.274498 0.220042 0.246617</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">1.56384247e+00 4.80908110e-02 9.49479607e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9749 0.1222 2.4133</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6518</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-219.6246 -200.6390 -222.5145</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.1098 7.8920 -0.1273</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3652 13.6204 -8.2551 20.1098 7.8920 -0.1273</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">213.5831 -201.5234 11.2286 16.3246 128.4991 82.3888 -12.4927 -93.9642 -12.8843 -3.6417</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15155.2954 -9343.2647 -2028.6173 -64.0461 922.0794 -218.6225 -676.4804 470.6748 -649.5749 -4088.0636 -2940.7586 -1959.7935 -250.2145 80.1856 -123.3826</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2171.4305627</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.635E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.781E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.9889318,10.1264241,-6.1374922,14.9511135,5.867512,-0.0946248</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H15Br2N3O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5638425 0.0480908 0.9494796</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.2043689"
                        y3="3.78744813"
                        z3="1.06250368">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000833 0.000000088 -0.000002119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004944 -0.000000842 -0.000004764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047326 0.000077497 0.000085642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015123 -0.000041439 0.000008888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004238 0.000015029 -0.000000384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034101 -0.000096805 -0.000021793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010486 -0.000003401 0.000001775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007962 0.000011889 0.000010660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012782 0.000007695 -0.000021215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007300 -0.000007162 0.000002882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004548 -0.000009017 0.000008415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000035088 -0.000002587 -0.000099598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019609 -0.000006472 0.000018050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003949 -0.000009482 -0.000011048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018167 0.000010642 0.000002339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001743 -0.000004533 -0.000005342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003858 0.000002122 0.000004983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005561 0.000029269 -0.000013316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006504 0.000010358 0.000006206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001982 0.000001143 -0.000003375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002868 -0.000005150 0.000008913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004955 0.000003793 -0.000002345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006418 0.000013594 0.000000912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005600 0.000002318 0.000008023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010484 -0.000005009 -0.000004092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008603 0.000002894 -0.000001292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008806 -0.000017586 0.000008477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001266 0.000003848 0.000007026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001869 0.000004293 -0.000005545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001236 -0.000006477 0.000004247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002077 0.000006294 0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001401 0.000006928 -0.000001720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006800 -0.000001931 0.000004029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006901 -0.000012067 -0.000010155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005272 0.000007645 0.000006838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005205 0.000010539 0.000006567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002391 -0.000002611 -0.000003869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002872 0.000000210 -0.000000793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000880 -0.000000677 -0.000005521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001894 0.000001595 0.000000197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001703 -0.000000300 0.000000016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001854 -0.000001069 0.000001760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000025 0.000001960 -0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000003381 0.000000744 0.000002736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001392 0.000001596 0.000002037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000000300 0.000001740 0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000003461 0.000002888 0.000000330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000005202 0.000001340 0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000004956 -0.000005337 0.000003035</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-5.96186964"
                        y3="3.67058121"
                        z3="0.5423904"/>
                  <atom elementType="S"
                        id="a3"
                        x3="1.747596"
                        y3="-0.91842314"
                        z3="-1.23079422"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.27507544"
                        y3="1.88183103"
                        z3="-1.53609187"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.90375345"
                        y3="-0.03112254"
                        z3="-2.30943775"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.43479405"
                        y3="-2.32952114"
                        z3="-1.67758448"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.03325116"
                        y3="-1.54665438"
                        z3="0.20316865"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.7997253"
                        y3="-2.50812375"
                        z3="-1.93262722"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.68873587"
                        y3="-1.43309331"
                        z3="0.4045238"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.55162077"
                        y3="0.68196415"
                        z3="0.70491705"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.92737998"
                        y3="0.02330097"
                        z3="0.31349203"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.79971185"
                        y3="-1.27833698"
                        z3="0.5447703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.53437135"
                        y3="-0.63913895"
                        z3="0.55470936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00947327"
                        y3="0.63497623"
                        z3="0.49102504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0008536"
                        y3="-0.83981322"
                        z3="0.34825926"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.61193159"
                        y3="-2.87974639"
                        z3="0.26578899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.7749657"
                        y3="1.34241832"
                        z3="0.67218319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.10838361"
                        y3="0.28908727"
                        z3="-0.66208319"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.17468788"
                        y3="-3.43661677"
                        z3="-0.9693384"/>
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                        id="a20"
                        x3="-4.2519916"
                        y3="1.31096245"
                        z3="0.44897127"/>
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                        id="a21"
                        x3="-2.02218638"
                        y3="-3.71481783"
                        z3="1.32088484"/>
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                        id="a22"
                        x3="-1.84071072"
                        y3="2.76398684"
                        z3="0.81486347"/>
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                        id="a23"
                        x3="4.66908939"
                        y3="2.18522284"
                        z3="-0.40279694"/>
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                        id="a24"
                        x3="4.84417489"
                        y3="1.08222222"
                        z3="0.50104602"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.26309626"
                        y3="2.70400668"
                        z3="0.59145807"/>
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                        id="a26"
                        x3="-3.06677941"
                        y3="3.44533197"
                        z3="0.77491452"/>
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                        id="a27"
                        x3="-1.13559827"
                        y3="-4.84338625"
                        z3="-1.12279223"/>
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                        id="a28"
                        x3="-1.98548078"
                        y3="-5.11858476"
                        z3="1.16729447"/>
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                        id="a29"
                        x3="-1.54160754"
                        y3="-5.67304036"
                        z3="-0.05435528"/>
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                        id="a30"
                        x3="5.503237"
                        y3="3.31869384"
                        z3="-0.34535502"/>
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                        id="a31"
                        x3="5.8709947"
                        y3="1.11729622"
                        z3="1.4736733"/>
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                        id="a32"
                        x3="6.52311838"
                        y3="3.33715945"
                        z3="0.63128615"/>
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                        id="a33"
                        x3="6.70496438"
                        y3="2.24915437"
                        z3="1.52999009"/>
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                        id="a34"
                        x3="-0.35153836"
                        y3="-2.99350323"
                        z3="-3.24973583"/>
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                        id="a35"
                        x3="0.83714546"
                        y3="-2.37397907"
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                        id="a36"
                        x3="1.50110437"
                        y3="-0.78396525"
                        z3="1.22981834"/>
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                        id="a37"
                        x3="-5.16371919"
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                        z3="0.30730438"/>
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                        x3="-2.38216898"
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                        x3="-0.79130534"
                        y3="-5.2869601"
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                        id="a41"
                        x3="-2.30512661"
                        y3="-5.76793164"
                        z3="1.98769144"/>
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                        id="a42"
                        x3="-1.51074602"
                        y3="-6.76069056"
                        z3="-0.1811631"/>
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                        id="a43"
                        x3="5.37320023"
                        y3="4.16152545"
                        z3="-1.03043466"/>
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                        id="a44"
                        x3="5.9970917"
                        y3="0.27023154"
                        z3="2.15388087"/>
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                        id="a45"
                        x3="7.18543993"
                        y3="4.20685767"
                        z3="0.69549755"/>
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                        id="a46"
                        x3="7.50628477"
                        y3="2.29482667"
                        z3="2.27444896"/>
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                        id="a47"
                        x3="-0.10620254"
                        y3="-2.07581248"
                        z3="-3.80102859"/>
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                        id="a48"
                        x3="-1.1644081"
                        y3="-3.5512104"
                        z3="-3.75054488"/>
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                        id="a49"
                        x3="0.55647917"
                        y3="-3.61336261"
                        z3="-3.14405153"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">606.2018000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063662</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H15Br2N3O4S2)]</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>
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                        id="a1"
                        x3="-0.20437"
                        y3="3.78745"
                        z3="1.0625"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-5.96187"
                        y3="3.67058"
                        z3="0.54239"/>
                  <atom elementType="S"
                        id="a3"
                        x3="1.7476"
                        y3="-0.91842"
                        z3="-1.23079"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.27508"
                        y3="1.88183"
                        z3="-1.53609"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.90375"
                        y3="-0.03112"
                        z3="-2.30944"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.43479"
                        y3="-2.32952"
                        z3="-1.67758"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.03325"
                        y3="-1.54665"
                        z3="0.20317"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.79973"
                        y3="-2.50812"
                        z3="-1.93263"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.68874"
                        y3="-1.43309"
                        z3="0.40452"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.55162"
                        y3="0.68196"
                        z3="0.70492"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.92738"
                        y3="0.0233"
                        z3="0.31349"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.79971"
                        y3="-1.27834"
                        z3="0.54477"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.53437"
                        y3="-0.63914"
                        z3="0.55471"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00947"
                        y3="0.63498"
                        z3="0.49103"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.00085"
                        y3="-0.83981"
                        z3="0.34826"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.61193"
                        y3="-2.87975"
                        z3="0.26579"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.77497"
                        y3="1.34242"
                        z3="0.67218"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.10838"
                        y3="0.28909"
                        z3="-0.66208"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.17469"
                        y3="-3.43662"
                        z3="-0.96934"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.25199"
                        y3="1.31096"
                        z3="0.44897"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.02219"
                        y3="-3.71482"
                        z3="1.32089"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.84071"
                        y3="2.76399"
                        z3="0.81486"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.66909"
                        y3="2.18522"
                        z3="-0.4028"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.84417"
                        y3="1.08222"
                        z3="0.50105"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.2631"
                        y3="2.70401"
                        z3="0.59146"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.06678"
                        y3="3.44533"
                        z3="0.77492"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.1356"
                        y3="-4.84339"
                        z3="-1.12279"/>
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                        id="a28"
                        x3="-1.98548"
                        y3="-5.11859"
                        z3="1.16729"/>
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                        id="a29"
                        x3="-1.54161"
                        y3="-5.67304"
                        z3="-0.05436"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.50324"
                        y3="3.31869"
                        z3="-0.34536"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.8710"
                        y3="1.1173"
                        z3="1.47367"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.52312"
                        y3="3.33716"
                        z3="0.63129"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.70496"
                        y3="2.24915"
                        z3="1.52999"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.35154"
                        y3="-2.9935"
                        z3="-3.24974"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.83715"
                        y3="-2.37398"
                        z3="0.58072"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.5011"
                        y3="-0.78397"
                        z3="1.22982"/>
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                        id="a37"
                        x3="-5.16372"
                        y3="0.72459"
                        z3="0.3073"/>
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                        id="a38"
                        x3="-2.38217"
                        y3="-3.26175"
                        z3="2.2502"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.0978"
                        y3="4.53222"
                        z3="0.88224"/>
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                        id="a40"
                        x3="-0.79131"
                        y3="-5.28696"
                        z3="-2.0611"/>
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                        id="a41"
                        x3="-2.30513"
                        y3="-5.76793"
                        z3="1.98769"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.51075"
                        y3="-6.76069"
                        z3="-0.18116"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3732"
                        y3="4.16153"
                        z3="-1.03043"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.99709"
                        y3="0.27023"
                        z3="2.15388"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.18544"
                        y3="4.20686"
                        z3="0.6955"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.50629"
                        y3="2.29483"
                        z3="2.27445"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.1062"
                        y3="-2.07581"
                        z3="-3.80103"/>
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                        id="a48"
                        x3="-1.16441"
                        y3="-3.55121"
                        z3="-3.75055"/>
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                        id="a49"
                        x3="0.55648"
                        y3="-3.61336"
                        z3="-3.14405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
               </bondArray>
               <formula concise="C 23 H 15 Br 2 N 3 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">606.2018000000002</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/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/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-9218.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=000063662-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">000063662</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 79 32 32 16 16 16 16 14 14 14 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">3 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000386 0.000076 0.085868 0.024540</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">-3.244545e-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">3732.6921503507</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">890</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">126</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="-0.204369"
                                 y3="3.787448"
                                 z3="1.062504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.96187"
                                 y3="3.670581"
                                 z3="0.54239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.747596"
                                 y3="-0.918423"
                                 z3="-1.230794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.275075"
                                 y3="1.881831"
                                 z3="-1.536092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.903753"
                                 y3="-0.031123"
                                 z3="-2.309438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.434794"
                                 y3="-2.329521"
                                 z3="-1.677584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.033251"
                                 y3="-1.546654"
                                 z3="0.203169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.799725"
                                 y3="-2.508124"
                                 z3="-1.932627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.688736"
                                 y3="-1.433093"
                                 z3="0.404524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.551621"
                                 y3="0.681964"
                                 z3="0.704917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.92738"
                                 y3="0.023301"
                                 z3="0.313492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.799712"
                                 y3="-1.278337"
                                 z3="0.54477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.534371"
                                 y3="-0.639139"
                                 z3="0.554709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.009473"
                                 y3="0.634976"
                                 z3="0.491025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.000854"
                                 y3="-0.839813"
                                 z3="0.348259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.611932"
                                 y3="-2.879746"
                                 z3="0.265789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.774966"
                                 y3="1.342418"
                                 z3="0.672183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.108384"
                                 y3="0.289087"
                                 z3="-0.662083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.174688"
                                 y3="-3.436617"
                                 z3="-0.969338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.251992"
                                 y3="1.310962"
                                 z3="0.448971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.022186"
                                 y3="-3.714818"
                                 z3="1.320885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.840711"
                                 y3="2.763987"
                                 z3="0.814863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.669089"
                                 y3="2.185223"
                                 z3="-0.402797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.844175"
                                 y3="1.082222"
                                 z3="0.501046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.263096"
                                 y3="2.704007"
                                 z3="0.591458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.066779"
                                 y3="3.445332"
                                 z3="0.774915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.135598"
                                 y3="-4.843386"
                                 z3="-1.122792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.985481"
                                 y3="-5.118585"
                                 z3="1.167294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.541608"
                                 y3="-5.67304"
                                 z3="-0.054355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.503237"
                                 y3="3.318694"
                                 z3="-0.345355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.870995"
                                 y3="1.117296"
                                 z3="1.473673">
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.523118"
                                 y3="3.337159"
                                 z3="0.631286">
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.704964"
                                 y3="2.249154"
                                 z3="1.52999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.351538"
                                 y3="-2.993503"
                                 z3="-3.249736">
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                           <atom elementType="H"
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                                 y3="-2.373979"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.501104"
                                 y3="-0.783965"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 z3="0.307304">
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                           <atom elementType="H"
                                 id="a38"
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                                 id="a40"
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                                 y3="-5.28696"
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                           </atom>
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                                 id="a41"
                                 x3="-2.305127"
                                 y3="-5.767932"
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                           </atom>
                           <atom elementType="H"
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                                 y3="-6.760691"
                                 z3="-0.181163">
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                                 id="a43"
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                                 y3="4.161525"
                                 z3="-1.030435">
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                                 y3="0.270232"
                                 z3="2.153881">
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                                 y3="4.206858"
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                                 y3="2.294827"
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                                 id="a47"
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                                 y3="-2.075812"
                                 z3="-3.801029">
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                           </atom>
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                                 id="a48"
                                 x3="-1.164408"
                                 y3="-3.55121"
                                 z3="-3.750545">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.556479"
                                 y3="-3.613363"
                                 z3="-3.144052">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 15 Br 2 N 3 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">606.2018000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.192363 8.952996 6.007640 4.709473 11.321660 9.093745 10.124160 9.732974 10.267126 10.547698 5.066682 0.000000 7.410795 13.159134 7.716816 5.067218 8.151669 8.421663 12.617619 10.759223 10.518779 8.502181 5.316299 8.419478 9.115865 10.804462 11.373216 11.304794 9.407148 5.815010 11.449285 11.800925 12.162419 9.141528 3.409587 3.909307 11.547223 10.280770 12.427903 13.087867 13.203637 2.168414 3.446551 1.095066 2.181706 11.145228 9.144476 7.583237 12.836613 12.236682 10.290078 12.702750 13.828849 14.024240 2.503021 4.363035 0.000000 7.946755 13.648587 7.468213 5.709109 8.367526 7.919797 12.337263 10.476528 10.096654 8.366278 4.670519 7.793421 8.730281 10.794298 11.132661 10.674868 9.466571 5.655771 10.896371 11.939742 11.305613 9.471897 3.902479 3.420848 11.896143 10.740668 11.712279 12.094548 12.279031 3.453097 2.168408 2.180151 1.094724 10.964873 8.315280 6.828793 12.917597 11.342737 10.926607 12.047011 12.702524 13.013043 4.353949 2.528079 2.500378 0.000000 7.618491 9.283058 3.373756 5.676788 2.724997 3.321152 5.633411 2.039312 4.539182 5.301629 6.132320 4.510279 4.606497 5.847998 5.208002 4.410503 5.871856 5.077332 3.318422 6.835225 5.708882 6.909315 7.246228 7.279236 7.708461 7.758048 3.986486 6.121633 5.388692 8.515174 8.587509 9.638131 9.670423 1.098303 4.492054 5.437070 7.092186 6.572963 8.634156 3.715938 7.209459 6.084757 8.752395 8.843929 10.623500 10.675387 0.000000 8.828534 9.674668 4.664813 7.357360 4.329560 4.329428 5.280186 2.127404 4.693180 6.176278 7.431005 5.241512 5.235677 6.238536 5.246370 4.096594 6.624266 6.522517 2.783586 7.128101 5.146062 7.821895 8.839896 8.697574 8.220864 8.546953 2.928418 5.226468 4.278582 10.161121 9.928963 11.213747 11.111044 1.105714 4.914464 6.290200 7.123416 6.129900 9.515379 2.450768 6.256393 4.812609 10.470224 10.037567 12.234169 12.068870 1.816355 0.000000 8.546696 10.446749 3.513121 6.338253 3.694540 2.706815 6.044898 2.128002 4.731486 5.873013 6.045073 4.372518 4.869989 6.631605 5.704685 4.106972 6.675257 5.282188 2.785240 7.764031 5.157079 7.879728 7.619163 7.329365 8.780177 8.849377 2.908878 5.226371 4.265028 8.964181 8.482134 9.907760 9.696373 1.104486 3.935580 5.294199 7.965571 6.152823 9.793631 2.406291 6.258254 4.791430 9.387069 8.529401 10.947197 10.609744 1.798563 1.825691 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H15Br2N3O4S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.180591"
                                 y3="-3.370468"
                                 z3="-0.433589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-5.871424"
                                 y3="-2.781078"
                                 z3="0.403094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.182467"
                                 y3="1.529932"
                                 z3="0.837885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.573735"
                                 y3="-1.265471"
                                 z3="1.557549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.370927"
                                 y3="0.907885"
                                 z3="2.109618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.975324"
                                 y3="2.949504"
                                 z3="0.976632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.64342"
                                 y3="2.273161"
                                 z3="-0.335047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.218269"
                                 y3="3.384843"
                                 z3="1.389552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.328885"
                                 y3="1.970264"
                                 z3="-0.653437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.3325"
                                 y3="-0.235046"
                                 z3="-0.629905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.192129"
                                 y3="0.184696"
                                 z3="-0.636808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.131132"
                                 y3="1.628325"
                                 z3="-0.913019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.23295"
                                 y3="1.087516"
                                 z3="-0.72526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.76263"
                                 y3="0.012256"
                                 z3="-0.280188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.663874"
                                 y3="1.48492"
                                 z3="-0.410442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.164032"
                                 y3="3.410069"
                                 z3="-0.786617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.584396"
                                 y3="-0.796425"
                                 z3="-0.403071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.431681"
                                 y3="0.152652"
                                 z3="0.418576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.610154"
                                 y3="4.148749"
                                 z3="0.29708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0338"
                                 y3="-0.561431"
                                 z3="-0.040209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.602688"
                                 y3="4.068181"
                                 z3="-1.949953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.737157"
                                 y3="-2.213045"
                                 z3="-0.27902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.864757"
                                 y3="-1.85848"
                                 z3="0.416811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.034413"
                                 y3="-0.949092"
                                 z3="-0.682475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.130579"
                                 y3="-1.953638"
                                 z3="0.075514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.992383"
                                 y3="-2.79346"
                                 z3="-0.04112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.483975"
                                 y3="5.554536"
                                 z3="0.187918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.479037"
                                 y3="5.471204"
                                 z3="-2.058287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.919651"
                                 y3="6.204661"
                                 z3="-0.987774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.629975"
                                 y3="-3.036687"
                                 z3="0.517449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.985744"
                                 y3="-1.225625"
                                 z3="-1.692471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.575008"
                                 y3="-3.297175"
                                 z3="-0.499106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.750951"
                                 y3="-2.402036"
                                 z3="-1.591013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.348485"
                                 y3="4.06729"
                                 z3="2.566114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.225264"
                                 y3="2.694919"
                                 z3="-1.151015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.753973"
                                 y3="0.973964"
                                 z3="-1.537139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.89994"
                                 y3="0.099949"
                                 z3="0.046581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.05215"
                                 y3="3.481002"
                                 z3="-2.757225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.089882"
                                 y3="-3.87752"
                                 z3="0.054296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.050013"
                                 y3="6.135046"
                                 z3="1.006697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.820763"
                                 y3="5.982997"
                                 z3="-2.962813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.820875"
                                 y3="7.292971"
                                 z3="-1.064201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.503674"
                                 y3="-3.732819"
                                 z3="1.351749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.108698"
                                 y3="-0.524205"
                                 z3="-2.522527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.182914"
                                 y3="-4.206281"
                                 z3="-0.442994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.493409"
                                 y3="-2.633198"
                                 z3="-2.36156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.582431"
                                 y3="3.248854"
                                 z3="3.260161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.395105"
                                 y3="4.758242"
                                 z3="3.004592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.278913"
                                 y3="4.596665"
                                 z3="2.294166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a34 a49" order="S"/>
                           <bond atomRefs2="a34 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 15 Br 2 N 3 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">606.2018000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0909179 0.0611509 0.0401932</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= 28920 NPrTT= 145718 LenC2= 22989 LenP2D= 67350.</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= 388 RedAO= T EigKep= 4.84D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 364 364 364 364 364 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">-2170.51275523824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2168.78020206586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.732553172385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2170.17402632262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.393824256761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2168.20450725485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.969519067771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.34288540673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.138378151884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.17282041984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.170064986891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.37070417606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197883756214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.42679255907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056088383015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.42945210539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002659546321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43033242114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000880315753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43047668241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144261269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048303519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006352780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048602000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002984807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048632335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048634950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048635749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048635834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048635834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2171.43048635847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</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">-2171.43048636</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.145205342564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.255185910133e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.502531122057e+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=      475564 IEndB=      475564 NGot=   939524096 MDV=   939216105</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216105 LenY=   939065120</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= 939523214 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= 670000000 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">148 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 1.29D+03 1.79D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 148 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 6.21D+02 4.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 3.26D+00 1.95D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 4.62D-03 4.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 1.31D-06 7.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 2.13D-10 1.61D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 3.69D-14 1.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 761 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 401.97 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">488.714 -20.516 466.681 -23.057 -17.954 250.523</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">871.845 0.777 958.973 -72.181 -71.179 588.759</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">PT15072.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 14:34:18 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-88.29841 -88.15188 -18.80666 -18.77271 -18.77241 -18.75775 -14.08586 -14.04941 -14.02529 -10.02926 -10.01923 -10.00829 -9.98671 -9.98550 -9.98528 -9.98071 -9.97408 -9.97014 -9.96796 -9.96456 -9.95389 -9.94960 -9.94628 -9.94177 -9.94065 -9.93685 -9.93654 -9.93348 -9.92816 -9.92562 -9.92257 -9.91802 -7.88997 -7.75213 -5.90985 -5.90842 -5.90660 -5.77406 -5.76992 -5.76321 -0.98803 -0.97779 -0.97437 -0.93071 -0.92778 -0.88353 -0.86938 -0.82525 -0.80379 -0.79044 -0.77983 -0.76488 -0.76091 -0.73980 -0.71463 -0.71045 -0.70059 -0.69675 -0.69467 -0.67997 -0.64900 -0.64374 -0.62699 -0.59945 -0.57914 -0.57400 -0.56837 -0.56474 -0.55361 -0.53830 -0.52966 -0.51379 -0.48543 -0.47867 -0.47553 -0.46482 -0.46114 -0.45420 -0.45272 -0.44453 -0.43755 -0.42981 -0.42367 -0.41985 -0.41865 -0.41600 -0.40993 -0.40762 -0.40368 -0.40338 -0.39893 -0.39264 -0.37970 -0.37818 -0.37780 -0.36879 -0.35880 -0.35098 -0.35084 -0.34962 -0.34825 -0.34715 -0.33445 -0.33361 -0.32931 -0.30897 -0.29500 -0.29467 -0.29137 -0.28923 -0.27663 -0.26965 -0.26452 -0.26072 -0.25784 -0.25250 -0.25051 -0.24683 -0.24292 -0.24147 -0.24081 -0.23647 -0.23598 -0.22968 -0.21679 -0.20924</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.13034 -0.10682 -0.09981 -0.07353 -0.07122 -0.06378 -0.05976 -0.05512 -0.04664 -0.04249 -0.04105 -0.03576 -0.03270 -0.01557 0.00576 0.00991 0.03231 0.03541 0.04348 0.04695 0.05308 0.05623 0.05983 0.06802 0.07852 0.07877 0.08031 0.09301 0.09775 0.09992 0.10375 0.10850 0.11297 0.11931 0.12294 0.12445 0.12961 0.13192 0.13520 0.14123 0.14383 0.15231 0.16211 0.16731 0.16983 0.17481 0.17624 0.18105 0.19081 0.19421 0.19688 0.20422 0.20874 0.21773 0.22510 0.23171 0.23511 0.23866 0.24430 0.24501 0.25159 0.25403 0.25856 0.26011 0.26045 0.27121 0.27327 0.28114 0.29329 0.29411 0.29611 0.29904 0.30246 0.30535 0.31375 0.31649 0.32269 0.32365 0.32664 0.33070 0.33255 0.33478 0.33715 0.33886 0.34093 0.34520 0.35197 0.35584 0.35762 0.36157 0.36753 0.36984 0.37208 0.37575 0.38000 0.38277 0.38461 0.38721 0.38837 0.39019 0.39392 0.39539 0.39909 0.40024 0.40501 0.41140 0.41276 0.41805 0.42170 0.42443 0.43122 0.43570 0.44131 0.44886 0.45384 0.46040 0.46628 0.46866 0.47175 0.47998 0.49053 0.49188 0.50037 0.50195 0.50970 0.51857 0.52399 0.52453 0.52725 0.54671 0.55260 0.55809 0.56288 0.57767 0.57946 0.58347 0.58692 0.58950 0.59096 0.59427 0.59978 0.60308 0.60751 0.62246 0.63052 0.63334 0.64956 0.66219 0.67084 0.67783 0.68129 0.68573 0.69589 0.70298 0.70591 0.71859 0.72184 0.73916 0.75234 0.76197 0.76904 0.77408 0.78750 0.81631 0.82184 0.84312 0.85964 0.86740 0.86893 0.87825 0.88223 0.89177 0.90371 0.91309 0.91446 0.92152 0.93352 0.94092 0.95134 0.96023 0.96462 0.96749 0.97542 0.98035 0.99012 0.99982 1.00934 1.02588 1.02869 1.05178 1.05361 1.08062 1.09370 1.10345 1.12034 1.12071 1.13623 1.14105 1.15968 1.16680 1.17445 1.17968 1.18920 1.22106 1.23057 1.24693 1.25723 1.27681 1.29404 1.34983 1.35697 1.37303 1.42184 1.45160 1.46530 1.48845 1.51005 1.53663 1.71824 1.83735 5.07231 5.09407 5.09983 5.13129 5.20103 5.23468 7.38425 7.49296 7.54052 8.25373 22.25671 22.27112 22.34866 22.42697 22.44616 22.48521 22.50899 22.52067 22.53269 22.53749 22.54256 22.57112 22.60071 22.61405 22.61845 22.63744 22.64965 22.65531 22.66136 22.68266 22.74275 22.75844 22.76409 31.50409 31.51855 31.55682 41.40223 41.43031 41.55601 41.57456 191.64473 191.76399</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 Br S S O O O O N N N C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.047998 0.042751 0.916859 0.397625 -0.520993 -0.528566 -0.217002 -0.277641 -0.328753 0.000817 0.083887 -0.752413 0.256836 0.154606 0.130209 0.299943 0.255823 -0.435217 0.261098 -0.266211 -0.311014 -0.386241 -0.347842 0.371252 -0.252570 -0.138620 -0.343947 -0.249493 -0.219430 -0.273600 -0.322696 -0.229471 -0.206573 -0.542621 0.319547 0.335747 0.294555 0.252706 0.275793 0.252018 0.234261 0.230782 0.253482 0.263875 0.238067 0.239216 0.274490 0.220054 0.246617</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br Br S S O O O O N N N C C C C C 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="34">0.047998 0.042751 0.916859 0.397625 -0.520993 -0.528566 -0.217002 -0.277641 -0.328753 0.000817 0.083887 -0.097119 0.256836 0.154606 0.130209 0.299943 0.255823 -0.435217 0.261098 0.028344 -0.058308 -0.386241 -0.347842 0.371252 -0.252570 0.137172 -0.091928 -0.015232 0.011352 -0.020118 -0.058821 0.008596 0.032643 0.198539</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">1.48695276e+00 -3.20637958e-01 -1.01694603e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.88713583e+02 -2.05158285e+01 4.66680635e+02 -2.30570663e+01 -1.79537088e+01 2.50523185e+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">-4.8749 -4.3104 -0.0012 0.0005 0.0017 2.6691 5.8108 13.5348 20.5214</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">4.1463 13.5201 20.4831 28.3402 34.0991 39.3694 52.6118 61.1273 74.4154 90.9022 96.9981 106.0378 110.3021 121.7923 134.9107 142.8104 168.1663 176.7087 181.6972 184.5446 189.6858 195.7712 200.8136 237.1362 242.3755 247.8771 265.6767 283.0085 286.0438 314.9625 328.4198 357.7998 361.0968 363.9986 377.2850 380.6010 412.5270 432.5791 465.5208 476.0710 482.5167 485.0352 509.9316 516.5940 523.7700 536.2753 550.0157 555.3420 564.9416 572.1440 584.8668 588.1768 625.9208 630.3789 674.8593 681.6917 697.4350 708.5662 733.3937 735.2050 745.5023 757.7071 764.6450 772.6108 790.4331 801.0002 813.0353 834.7506 849.3416 868.7608 876.4781 887.0384 888.3015 906.3606 930.2444 932.7977 939.5422 956.4716 977.7763 979.5087 993.3209 1012.2069 1014.8539 1036.9560 1039.3536 1050.0579 1074.3684 1101.1696 1119.3987 1119.9359 1120.6365 1155.5470 1164.2462 1171.5478 1174.0972 1192.5662 1217.4493 1218.3618 1221.0756 1253.9326 1271.3147 1273.9508 1276.4893 1328.1753 1372.9765 1377.9432 1383.3990 1389.4792 1411.2153 1424.9661 1425.5034 1427.4278 1445.6362 1445.7052 1454.6901 1479.7829 1482.5702 1488.0560 1520.7082 1531.3254 1565.5401 1579.8531 1593.8176 1604.3704 1607.5050 1620.3598 2981.7098 3081.5859 3085.0858 3139.2725 3142.2888 3148.5266 3151.1847 3155.8636 3167.2451 3169.3835 3176.9875 3177.5946 3179.6325 3180.1067 3184.4056</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">8.7257 20.0221 8.2960 8.5990 6.4941 7.5113 8.9639 6.4867 10.5224 9.2134 7.6461 12.3160 16.0155 4.6145 7.1384 4.4181 9.1156 10.0690 4.8031 4.7698 6.3891 7.9560 4.4789 4.2402 1.9508 3.8230 3.9848 8.6008 8.5858 6.5180 4.6952 6.6214 7.3420 9.2846 12.2781 3.9416 7.8136 3.6032 5.3764 4.3019 6.0143 8.5140 6.7930 7.9133 6.0363 4.8198 7.5744 5.6226 4.5806 5.6724 4.8610 6.8161 9.8742 4.9503 7.5211 6.7529 8.4911 6.9534 5.3444 2.6214 5.7845 1.3410 5.6241 1.5645 10.8332 6.3868 6.4784 4.3871 1.4975 1.3890 5.1772 9.8631 1.4303 3.4024 1.4274 3.8841 1.5456 1.3827 7.2321 1.3734 1.3293 5.6720 2.2250 2.3687 5.2830 2.7881 2.0357 1.5657 1.5816 1.4401 1.5741 2.4838 1.5870 1.1594 1.1026 1.1618 1.8915 2.6325 3.4687 3.2651 2.3365 1.5618 1.8246 3.6631 8.0211 4.9394 9.2223 4.4347 1.7807 2.4323 1.7359 1.7102 2.0211 2.1871 1.1228 1.0673 10.6605 2.5437 9.6609 9.8659 6.2110 8.1933 7.4110 7.1140 7.0665 11.4994 1.0317 1.0562 1.1052 1.0861 1.0862 1.1007 1.0912 1.0906 1.0942 1.0961 1.0928 1.1000 1.0935 1.0998 1.1128</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0001 0.0022 0.0021 0.0041 0.0044 0.0069 0.0146 0.0143 0.0343 0.0449 0.0424 0.0816 0.1148 0.0403 0.0766 0.0531 0.1519 0.1852 0.0934 0.0957 0.1354 0.1797 0.1064 0.1405 0.0675 0.1384 0.1657 0.4059 0.4139 0.3810 0.2984 0.4994 0.5640 0.7248 1.0297 0.3364 0.7834 0.3973 0.6865 0.5745 0.8250 1.1801 1.0407 1.2442 0.9757 0.8167 1.3501 1.0217 0.8614 1.0940 0.9797 1.3893 2.2792 1.1590 2.0182 1.8489 2.4334 2.0569 1.6936 0.8348 1.8942 0.4536 1.9374 0.5502 3.9878 2.4143 2.5231 1.8011 0.6365 0.6177 2.3433 4.5724 0.6650 1.6468 0.7278 1.9912 0.8039 0.7453 4.0738 0.7763 0.7728 3.4239 1.3502 1.5006 3.3625 1.8113 1.3844 1.1186 1.1676 1.0642 1.1647 1.9541 1.2674 0.9376 0.8955 0.9735 1.6518 2.3023 3.0472 3.0248 2.2249 1.4934 1.7517 3.8072 8.9086 5.5257 10.3988 5.0445 2.0894 2.9099 2.0783 2.0531 2.4886 2.6933 1.3998 1.3771 13.8056 3.3186 13.1631 13.6309 8.9689 12.0488 11.0919 10.7888 10.7586 17.7889 5.4042 5.9092 6.1976 6.3064 6.3190 6.4288 6.3840 6.3994 6.4670 6.4869 6.4984 6.5441 6.5138 6.5533 6.6484</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.4601 0.0077 0.1675 0.7396 1.5448 1.6326 1.8199 0.1183 0.1348 0.4483 1.6130 1.1718 0.8187 5.5185 1.8849 4.8808 0.9420 4.9336 3.6074 2.1076 0.9344 4.4184 0.3810 6.4667 1.9257 0.7251 9.7933 11.4618 1.7352 0.3170 1.4579 8.1701 6.4097 2.6837 50.9188 1.9504 95.4809 3.5918 32.4807 2.1662 8.9320 1.7065 26.7297 19.7802 2.3919 6.5664 9.4411 7.4754 11.4877 1.5665 5.5966 3.9409 12.3801 30.9569 3.8784 24.8260 3.2467 3.3904 28.0872 22.2185 9.9257 90.7947 13.6351 65.4148 71.8052 18.2841 9.8007 19.6973 5.8487 1.0859 12.2344 27.7201 16.3735 32.8061 7.4484 50.5998 8.8057 2.3872 40.9767 2.1735 0.0247 22.6600 9.0096 6.8071 8.6151 13.1176 12.1506 43.3919 2.4612 16.0955 24.6294 30.7871 8.3245 1.2021 7.6985 8.9248 19.5114 6.1097 73.4552 47.3489 8.1935 0.1056 30.3990 145.3593 45.3725 12.6577 13.9656 14.7322 124.6374 13.9935 36.3304 58.8551 14.7721 7.0257 52.6258 28.7786 39.1904 79.1581 68.2414 120.7140 3.6879 106.3973 3.4162 10.0570 89.3531 192.9712 52.5655 0.7775 26.0703 2.9335 1.9187 6.3364 10.5216 7.1181 11.2245 10.7276 4.6239 14.7048 0.2648 17.9878 7.0752</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">35 35 16 16 8 8 8 8 7 7 7 6 6 6 6 6 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</array>
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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <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:integer" dictRef="x:elementType" size="49">35 35 16 16 8 8 8 8 7 7 7 6 6 6 6 6 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="49">78.91834 78.91834 31.97207 31.97207 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">618.88707</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99676 -0.08043 3.5E-4 0.08043 0.99676 5.8E-4 -4.0E-4 -5.5E-4 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.00436 0.00293 0.00193</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.09092 0.06115 0.04019</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">866373.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="141">5.97 19.45 29.47 40.78 49.06 56.64 75.70 87.95 107.07 130.79 139.56 152.56 158.70 175.23 194.11 205.47 241.95 254.24 261.42 265.52 272.92 281.67 288.93 341.19 348.72 356.64 382.25 407.19 411.55 453.16 472.52 514.79 519.54 523.71 542.83 547.60 593.53 622.38 669.78 684.96 694.23 697.86 733.68 743.26 753.59 771.58 791.35 799.01 812.82 823.19 841.49 846.25 900.56 906.97 970.97 980.80 1003.45 1019.47 1055.19 1057.79 1072.61 1090.17 1100.15 1111.61 1137.26 1152.46 1169.78 1201.02 1222.01 1249.95 1261.05 1276.25 1278.07 1304.05 1338.41 1342.09 1351.79 1376.15 1406.80 1409.29 1429.17 1456.34 1460.15 1491.95 1495.40 1510.80 1545.77 1584.34 1610.56 1611.34 1612.34 1662.57 1675.09 1685.59 1689.26 1715.83 1751.64 1752.95 1756.85 1804.13 1829.14 1832.93 1836.58 1910.95 1975.40 1982.55 1990.40 1999.15 2030.42 2050.21 2050.98 2053.75 2079.95 2080.04 2092.97 2129.07 2133.09 2140.98 2187.96 2203.23 2252.46 2273.05 2293.15 2308.33 2312.84 2331.33 4290.01 4433.71 4438.74 4516.71 4521.05 4530.02 4533.85 4540.58 4556.95 4560.03 4570.97 4571.84 4574.78 4575.46 4581.64</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.329984</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.361299</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.362243</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.261740</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-2171.100502</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-2171.069187</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-2171.068243</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-2171.168746</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">226.718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">117.046</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">211.526</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">45.151</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">38.506</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">224.941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">111.084</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">127.869</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">9.760</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.412</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.587</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.942</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.575</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.291</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.717</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.420</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.033</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.641</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.514</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.340</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.264</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.072</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.875</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.766</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.456</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.363</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.311</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.282</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.854</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.846</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.785</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.736</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.515</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.700</scalar>
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                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">606.2018000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H15Br2N3O4S2/c1-32-18-8-4-3-7-17(18)28-20(27-21-14(22(28)29)10-13(24)11-15(21)25)12-34(30,31)23-26-16-6-2-5-9-19(16)33-23/h2-11H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,28,29,32,31,21,27,30,20,26,12,25,14,22,24,16,19,23,13,17,15,18,2,1,11,10,9,7,5,6,8,4,3/E:(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,27.2,29.1,30.1,31.1/rA:49BrBrSSO1O1O1ONN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3;;;;;;s3;s9s10s12;;s7s9s14;s9;s10s14;s3s4s11;s8s16;s14;s16;s1s17;s4;s11s23;s2s20;s22s25;s19;s21;s27s28;s23;s24;s30;s31s32;s8;s12;s12;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
