<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180803</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.91685"
                        y3="-3.17636"
                        z3="-0.4645"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.49351"
                        y3="-0.29095"
                        z3="0.90489"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.55859"
                        y3="1.52673"
                        z3="-0.97275"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.65399"
                        y3="-0.44238"
                        z3="-1.70213"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-5.39506"
                        y3="-1.69934"
                        z3="1.61946"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-4.96949"
                        y3="1.85897"
                        z3="-1.40386"/>
                  <atom elementType="F"
                        id="a7"
                        x3="8.04373"
                        y3="0.82143"
                        z3="0.55781"/>
                  <atom elementType="F"
                        id="a8"
                        x3="8.17106"
                        y3="1.22785"
                        z3="-1.50885"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.08937"
                        y3="1.43917"
                        z3="1.15154"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.87558"
                        y3="1.3270"
                        z3="1.80759"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.42933"
                        y3="-0.66769"
                        z3="0.39967"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.71084"
                        y3="-0.02165"
                        z3="0.31989"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.97278"
                        y3="-0.50629"
                        z3="0.52497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75839"
                        y3="-0.35999"
                        z3="0.69716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.78453"
                        y3="-1.60715"
                        z3="0.15631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.58957"
                        y3="0.67526"
                        z3="0.98098"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.17196"
                        y3="-1.54329"
                        z3="0.23737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.97841"
                        y3="0.74473"
                        z3="1.06217"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.10032"
                        y3="0.33037"
                        z3="-0.69228"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.1175"
                        y3="0.10998"
                        z3="0.15285"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.37584"
                        y3="0.3648"
                        z3="0.68596"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.89068"
                        y3="0.57652"
                        z3="0.87221"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.8593"
                        y3="-0.99792"
                        z3="0.59057"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.64085"
                        y3="0.80876"
                        z3="-0.9459"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.64623"
                        y3="0.33247"
                        z3="-0.64016"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.05018"
                        y3="-1.40465"
                        z3="-0.01501"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.82801"
                        y3="0.44123"
                        z3="-1.58515"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.52951"
                        y3="-0.66926"
                        z3="-1.10488"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.98034"
                        y3="1.54113"
                        z3="1.27494"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.7867"
                        y3="-2.40113"
                        z3="-0.0537"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.45222"
                        y3="1.66736"
                        z3="1.4140"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.78303"
                        y3="-1.59845"
                        z3="0.13782"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.83474"
                        y3="-0.73878"
                        z3="-0.4020"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.10984"
                        y3="-0.66989"
                        z3="-0.81139"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.60096"
                        y3="-2.26999"
                        z3="0.35653"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.20514"
                        y3="1.01195"
                        z3="-2.43534"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.4641"
                        y3="-0.96745"
                        z3="-1.58745"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
               </bondArray>
               <formula concise="C 16 H 9 Br 1 F 6 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.14281919999974</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/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/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-11219.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=000180803.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180803</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 32 19 19 19 19 19 19 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 1 1 1 1 1 1 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 23 24 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">15 14 19 19 19 23 24 25 25 21 22 13 21 32 21 22 33 15 16 17 18 17 18 29 30 31 25 22 23 24 26 27 34 28 35 28 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8975 1.7489 1.818 1.3429 1.3476 1.3289 1.3279 1.3536 1.3534 1.2055 1.1993 1.4169 1.4296 1.0296 1.4372 1.4335 1.0251 1.4166 1.4087 1.3984 1.4007 1.3913 1.3929 1.0988 1.0948 1.0952 1.5468 1.4967 1.4033 1.4034 1.3965 1.3975 1.1176 1.3994 1.091 1.3986 1.0912 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 13 13 21 21 21 22 11 11 15 2 2 17 1 1 13 13 13 18 14 14 15 14 14 16 2 2 2 3 3 4 22 22 23 9 9 11 10 10 12 5 5 20 6 6 20 7 7 7 8 8 19 23 23 28 24 24 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">19 21 32 32 22 33 33 15 16 16 17 18 18 13 17 17 18 29 29 15 30 30 16 31 31 3 4 25 4 25 25 23 24 24 11 12 12 12 20 20 20 26 26 20 27 27 8 19 34 19 34 34 28 35 35 28 36 36 27 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">103.9036 123.7223 117.7375 118.4495 123.6548 118.67 117.6313 117.0977 123.8784 119.0226 119.2437 119.3655 121.3006 117.7598 120.8655 121.3737 119.8185 120.3181 119.8633 118.4379 120.9967 120.5653 120.045 120.4775 119.4774 110.6889 110.598 107.725 102.7521 114.1417 110.9176 121.968 121.7869 116.1161 124.3107 123.9705 111.7023 123.4531 125.4655 111.0621 118.2629 118.6783 123.0537 118.3766 118.6661 122.9545 102.4264 108.8931 109.7411 111.5204 109.5214 114.093 118.473 120.9193 120.6054 118.5434 120.8251 120.6296 120.8573 119.5535 119.5892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">19 19 14 14 14 21 21 32 32 13 13 32 32 22 22 33 33 21 21 33 33 11 11 16 16 11 11 15 15 2 2 18 18 2 2 17 17 1 1 13 13 13 13 29 29 2 2 2 3 3 3 4 4 4 23 23 24 24 22 22 24 24 22 22 23 23 5 5 20 20 6 6 20 20 23 23 35 35 24 24 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 14 19 19 19 13 13 13 13 21 21 21 21 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">17 18 3 4 25 15 16 15 16 9 12 9 12 9 11 9 11 10 20 10 20 1 17 1 17 18 29 18 29 15 30 15 30 16 31 16 31 14 30 14 30 14 31 14 31 7 8 34 7 8 34 7 8 34 10 12 10 12 5 26 5 26 6 27 6 27 28 35 28 35 28 36 28 36 27 37 27 37 26 37 26 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">91.5503 -91.8577 58.4799 -54.7235 -176.092 -177.7054 1.8649 5.8173 -174.6124 -5.5634 173.0075 170.8905 -10.5387 -23.1397 158.2837 154.3925 -24.1841 -9.9277 171.5942 172.5162 -5.9619 0.015 179.6604 -179.577 0.0684 -179.5415 0.5964 0.021 -179.841 176.112 -3.9385 -0.4118 179.5376 -176.013 3.9062 0.5067 -179.5741 179.7582 -0.1915 0.1237 -179.826 -0.3025 179.7774 179.5601 -0.3599 -43.4158 -155.7146 79.5485 79.9309 -32.3679 -157.1048 -164.5849 83.1164 -41.6206 -85.8674 92.5736 89.8434 -91.7157 -4.7687 176.0595 179.2913 0.1196 4.5587 -176.0521 -179.4934 -0.1042 -179.4944 1.0501 -0.326 -179.7814 179.6838 -0.8143 0.2963 179.7982 0.5174 -179.5325 179.9746 -0.0753 -0.5034 179.5465 179.9937 0.0436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17955 NPrTT= 92834 LenC2= 12520 LenP2D= 38586.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 307 RedAO= T EigKep= 5.11D-04 NBF= 307</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 191</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00129 0.00201 0.00570 0.00680 0.00955 0.01169 0.01246 0.01330 0.01399 0.01465 0.01645 0.01872 0.01906 0.01949 0.02037 0.02064 0.02076 0.02099 0.02104 0.02109 0.02114 0.02117 0.02120 0.02130 0.02146 0.02161 0.02293 0.02398 0.04493 0.05261 0.05801 0.07116 0.08181 0.08986 0.14488 0.15659 0.15820 0.15986 0.16001 0.16003 0.16006 0.16009 0.16060 0.17104 0.18119 0.18751 0.20080 0.21807 0.22101 0.22286 0.22383 0.22797 0.23472 0.23522 0.23874 0.24167 0.24318 0.24515 0.24749 0.24916 0.25013 0.25020 0.25074 0.25423 0.25721 0.25942 0.27294 0.27750 0.29459 0.31012 0.32076 0.33759 0.34218 0.34289 0.34438 0.34668 0.34698 0.36564 0.37640 0.38840 0.39859 0.40871 0.41592 0.41916 0.42741 0.42822 0.43387 0.43794 0.44724 0.45001 0.45221 0.45625 0.45987 0.46193 0.46996 0.47365 0.48310 0.50420 0.54319 0.55142 0.56926 0.57086 0.58902 0.96424 1.04094</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.51265321D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190855 0.00000172 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.72904 3.48525 3.55592 2.68184 2.71625 2.63507 2.68161 2.69290 2.67927 2.36411 2.36377 2.66435 2.66378 1.93878 2.70225 2.67242 1.93513 2.69700 2.69166 2.67043 2.66667 2.65156 2.65902 2.06208 2.06369 2.06644 2.92478 2.87101 2.68690 2.67779 2.65512 2.64781 2.08554 2.66690 2.06526 2.66886 2.06501 2.06677 1.72110 2.21909 2.00088 2.06222 2.18970 2.05020 2.03132 2.07772 2.15225 2.05321 2.08776 2.09242 2.10199 2.09167 2.05809 2.13342 2.10480 2.06816 2.11021 2.07281 2.10605 2.10431 2.10006 2.09417 2.08895 1.95173 1.93794 1.93584 1.84112 1.93480 1.85809 2.10356 2.18209 1.99500 2.18401 2.17863 1.92046 2.16616 2.12769 1.98912 2.08113 2.04573 2.15601 2.06553 2.03953 2.17812 1.88162 1.91034 1.90015 1.91538 1.90009 1.95475 2.07633 2.07981 2.12704 2.05962 2.09098 2.13258 2.10090 2.09175 2.09051 1.49935 -1.69055 1.10244 -0.94886 -3.01119 3.13035 -0.01385 0.03796 -3.10624 -0.11290 3.01587 2.97797 -0.17645 -0.25493 2.89945 2.71447 -0.41434 -0.14749 3.01601 -3.11854 0.04496 -0.00663 3.13566 3.13742 -0.00347 -3.12783 0.01980 0.01118 -3.12437 3.10190 -0.04655 0.00888 -3.13957 -3.09419 0.04754 -0.00130 3.14043 3.13583 0.00108 -0.00645 -3.14120 -0.00898 3.13247 3.12643 -0.01530 -0.91029 -2.97196 1.19878 1.26886 -0.79281 -2.90526 -3.02047 1.20104 -0.91140 -0.55587 2.56435 2.50474 -0.65822 -0.12275 3.04639 3.09159 -0.02245 0.10932 -3.03562 -3.10881 0.02944 -3.11292 0.02490 0.00164 3.13946 3.12347 -0.01983 -0.01482 3.12506 0.01485 -3.13351 -3.12286 0.01197 -0.00869 3.13967 3.13466 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00001 0.00002 0.00005 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00003 -0.00003 0.00001 0.00002 -0.00006 -0.00004 0.00009 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00004 0.00003 -0.00001 0.00008 0.00000 0.00001 -0.00013 0.00006 -0.00001 0.00004 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00008 0.00000 0.00007 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00007 -0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00006 0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00057 0.00059 -0.00119 -0.00114 -0.00117 -0.00021 -0.00024 -0.00020 -0.00023 0.00042 0.00022 0.00040 0.00021 0.00016 0.00036 0.00010 0.00030 0.00008 0.00009 0.00015 0.00016 0.00004 -0.00002 0.00007 0.00000 -0.00004 -0.00001 -0.00007 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00004 0.00008 0.00003 0.00005 0.00000 0.00048 0.00045 0.00045 0.00047 0.00045 0.00045 0.00042 0.00039 0.00039 -0.00013 -0.00014 -0.00015 -0.00016 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00004 0.00002 0.00004 -0.00010 0.00004 0.00011 0.00011 -0.00004 0.00005 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00012 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00016 0.00002 0.00007 -0.00009 -0.00008 0.00000 0.00007 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00010 -0.00003 -0.00013 0.00000 -0.00002 0.00008 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00008 0.00009 -0.00009 0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00007 -0.00005 0.00013 -0.00006 0.00008 -0.00002 -0.00001 0.00006 -0.00005 0.00003 0.00000 -0.00003 -0.00065 -0.00068 -0.00019 -0.00024 -0.00024 0.00019 0.00017 0.00025 0.00023 0.00007 -0.00016 0.00001 -0.00022 -0.00114 -0.00091 -0.00122 -0.00099 -0.00067 -0.00064 -0.00059 -0.00055 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00006 -0.00005 -0.00003 -0.00001 0.00008 0.00007 0.00005 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00029 -0.00027 -0.00024 -0.00026 -0.00024 -0.00021 -0.00023 -0.00021 -0.00018 -0.00139 -0.00142 -0.00169 -0.00172 -0.00004 -0.00026 0.00023 0.00001 -0.00006 0.00036 -0.00034 0.00007 -0.00023 -0.00005 -0.00002 0.00015 0.00026 0.00027 -0.00015 -0.00014 -0.00005 0.00013 -0.00023 -0.00006 0.00013 -0.00005 0.00013 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">-0.00001 0.00006 0.00003 -0.00003 0.00004 0.00012 -0.00002 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00007 0.00000 0.00007 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00010 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00006 0.00007 -0.00001 -0.00009 -0.00002 0.00008 0.00009 -0.00009 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00001 -0.00006 -0.00003 -0.00003 0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00004 -0.00009 0.00013 -0.00009 0.00005 0.00005 0.00003 0.00001 -0.00004 0.00005 -0.00005 -0.00003 -0.00003 -0.00007 0.00014 -0.00006 0.00009 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00008 -0.00009 -0.00138 -0.00138 -0.00141 -0.00002 -0.00007 0.00005 0.00000 0.00049 0.00007 0.00042 -0.00001 -0.00098 -0.00055 -0.00112 -0.00069 -0.00059 -0.00055 -0.00044 -0.00040 0.00005 0.00000 0.00010 0.00005 -0.00004 -0.00001 -0.00009 -0.00006 -0.00008 -0.00006 -0.00007 -0.00005 0.00004 0.00007 0.00003 0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00006 0.00002 0.00002 -0.00001 0.00019 0.00018 0.00021 0.00021 0.00021 0.00023 0.00018 0.00018 0.00021 -0.00152 -0.00156 -0.00184 -0.00188 -0.00008 -0.00027 0.00021 0.00002 -0.00003 0.00037 -0.00034 0.00007 -0.00021 -0.00001 -0.00002 0.00018 0.00025 0.00027 -0.00015 -0.00013 -0.00006 0.00016 -0.00027 -0.00005 0.00014 -0.00007 0.00012 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.72903 3.48530 3.55594 2.68181 2.71629 2.63519 2.68159 2.69291 2.67931 2.36414 2.36377 2.66435 2.66371 1.93878 2.70232 2.67239 1.93512 2.69703 2.69165 2.67044 2.66665 2.65157 2.65902 2.06209 2.06369 2.06644 2.92481 2.87111 2.68687 2.67775 2.65511 2.64782 2.08553 2.66690 2.06524 2.66885 2.06501 2.06678 1.72123 2.21903 2.00095 2.06221 2.18961 2.05019 2.03140 2.07780 2.15216 2.05321 2.08776 2.09240 2.10201 2.09171 2.05807 2.13341 2.10481 2.06815 2.11020 2.07280 2.10604 2.10432 2.10005 2.09419 2.08895 1.95179 1.93795 1.93578 1.84109 1.93477 1.85813 2.10352 2.18209 1.99501 2.18399 2.17862 1.92049 2.16612 2.12760 1.98925 2.08104 2.04578 2.15606 2.06556 2.03954 2.17808 1.88167 1.91029 1.90012 1.91535 1.90001 1.95489 2.07626 2.07991 2.12701 2.05964 2.09103 2.13252 2.10092 2.09176 2.09048 1.49927 -1.69064 1.10106 -0.95025 -3.01260 3.13033 -0.01392 0.03801 -3.10624 -0.11240 3.01593 2.97839 -0.17646 -0.25590 2.89890 2.71335 -0.41504 -0.14808 3.01546 -3.11898 0.04456 -0.00658 3.13566 3.13752 -0.00343 -3.12788 0.01979 0.01109 -3.12443 3.10182 -0.04661 0.00881 -3.13961 -3.09415 0.04761 -0.00128 3.14049 3.13580 0.00103 -0.00642 -3.14119 -0.00892 3.13250 3.12645 -0.01532 -0.91010 -2.97178 1.19899 1.26907 -0.79261 -2.90502 -3.02029 1.20122 -0.91120 -0.55739 2.56280 2.50290 -0.66010 -0.12283 3.04612 3.09180 -0.02243 0.10928 -3.03525 -3.10915 0.02951 -3.11313 0.02489 0.00162 3.13964 3.12372 -0.01956 -0.01497 3.12494 0.01479 -3.13335 -3.12313 0.01192 -0.00854 3.13960 3.13478 -0.00027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000094 0.000018 0.008286 0.001909</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.279291e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 23 24 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">15 14 19 19 19 23 24 25 25 21 22 13 21 32 21 22 33 15 16 17 18 17 18 29 30 31 25 22 23 24 26 27 34 28 35 28 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.9733 1.8443 1.8817 1.4192 1.4374 1.3944 1.419 1.425 1.4178 1.251 1.2509 1.4099 1.4096 1.026 1.43 1.4142 1.024 1.4272 1.4244 1.4131 1.4111 1.4031 1.4071 1.0912 1.0921 1.0935 1.5477 1.5193 1.4218 1.417 1.405 1.4012 1.1036 1.4113 1.0929 1.4123 1.0928 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 13 13 21 21 21 22 11 11 15 2 2 17 1 1 13 13 13 18 14 14 15 14 14 16 2 2 2 3 3 4 22 22 23 9 9 11 10 10 12 5 5 20 6 6 20 7 7 7 8 8 19 23 23 28 24 24 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">19 21 32 32 22 33 33 15 16 16 17 18 18 13 17 17 18 29 29 15 30 30 16 31 31 3 4 25 4 25 25 23 24 24 11 12 12 12 20 20 20 26 26 20 27 27 8 19 34 19 34 34 28 35 35 28 36 36 27 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">98.6116 127.1444 114.6418 118.1568 125.4603 117.468 116.386 119.0444 123.315 117.6404 119.6198 119.8866 120.4352 119.844 117.92 122.236 120.5961 118.4968 120.9062 118.7632 120.6676 120.5679 120.3248 119.9873 119.6878 111.8258 111.0358 110.9152 105.4885 110.8559 106.4606 120.5251 125.0243 114.3052 125.1347 124.8264 110.0345 124.1119 121.9077 113.9682 119.2401 117.2119 123.5302 118.3459 116.8566 124.7972 107.8091 109.4544 108.8704 109.7434 108.8669 111.9992 118.9647 119.1645 121.8704 118.0076 119.8045 122.1878 120.3727 119.8486 119.7775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">19 19 14 14 14 21 21 32 32 13 13 32 32 22 22 33 33 21 21 33 33 11 11 16 16 11 11 15 15 2 2 18 18 2 2 17 17 1 1 13 13 13 13 29 29 2 2 2 3 3 3 4 4 4 23 23 24 24 22 22 24 24 22 22 23 23 5 5 20 20 6 6 20 20 23 23 35 35 24 24 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 2 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">14 14 19 19 19 13 13 13 13 21 21 21 21 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">17 18 3 4 25 15 16 15 16 9 12 9 12 9 11 9 11 10 20 10 20 1 17 1 17 18 29 18 29 15 30 15 30 16 31 16 31 14 30 14 30 14 31 14 31 7 8 34 7 8 34 7 8 34 10 12 10 12 5 26 5 26 6 27 6 27 28 35 28 35 28 36 28 36 27 37 27 37 26 37 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">85.9064 -96.8613 63.1651 -54.3659 -172.5286 179.356 -0.7935 2.1752 -177.9743 -6.4685 172.7964 170.625 -10.1101 -14.6062 166.1261 155.5275 -23.7402 -8.4505 172.8046 -178.6793 2.5757 -0.3799 179.66 179.7611 -0.1989 -179.2117 1.1343 0.6408 -179.0132 177.7255 -2.6671 0.5087 -179.8839 -177.2841 2.724 -0.0747 179.9334 179.6695 0.0617 -0.3697 -179.9775 -0.5144 179.4776 179.1313 -0.8768 -52.1557 -170.2808 68.685 72.7003 -45.4248 -166.459 -173.0604 68.8145 -52.2196 -31.8493 146.9266 143.5109 -37.7132 -7.0332 174.5453 177.135 -1.2864 6.2634 -173.9283 -178.1216 1.6867 -178.357 1.4267 0.0942 179.8778 178.9617 -1.1362 -0.8492 179.053 0.851 -179.5369 -178.9266 0.6856 -0.4977 179.8899 179.6027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.916852"
                                 y3="-3.176356"
                                 z3="-0.464501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.493506"
                                 y3="-0.290949"
                                 z3="0.904891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.558589"
                                 y3="1.526731"
                                 z3="-0.972746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.653991"
                                 y3="-0.442382"
                                 z3="-1.70213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-5.395057"
                                 y3="-1.69934"
                                 z3="1.619455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.969489"
                                 y3="1.858965"
                                 z3="-1.40386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="8.043729"
                                 y3="0.821433"
                                 z3="0.557811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="8.171063"
                                 y3="1.227852"
                                 z3="-1.508847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.089367"
                                 y3="1.439173"
                                 z3="1.15154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.875584"
                                 y3="1.326998"
                                 z3="1.807589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.429333"
                                 y3="-0.667686"
                                 z3="0.399669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.710835"
                                 y3="-0.021645"
                                 z3="0.319889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.972781"
                                 y3="-0.506288"
                                 z3="0.524965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.758393"
                                 y3="-0.35999"
                                 z3="0.697159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.784531"
                                 y3="-1.607145"
                                 z3="0.156307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.589568"
                                 y3="0.675255"
                                 z3="0.980981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.171959"
                                 y3="-1.543285"
                                 z3="0.23737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.978407"
                                 y3="0.744731"
                                 z3="1.062168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.100315"
                                 y3="0.330367"
                                 z3="-0.69228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.117497"
                                 y3="0.109981"
                                 z3="0.152846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.375836"
                                 y3="0.364797"
                                 z3="0.685955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.89068"
                                 y3="0.57652"
                                 z3="0.872208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.859304"
                                 y3="-0.997924"
                                 z3="0.590574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.640851"
                                 y3="0.808762"
                                 z3="-0.945896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.646228"
                                 y3="0.332465"
                                 z3="-0.640164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.050183"
                                 y3="-1.404648"
                                 z3="-0.015008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.828012"
                                 y3="0.44123"
                                 z3="-1.585153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.529509"
                                 y3="-0.66926"
                                 z3="-1.104881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.980338"
                                 y3="1.541127"
                                 z3="1.274936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.786701"
                                 y3="-2.401128"
                                 z3="-0.053699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.452218"
                                 y3="1.667357"
                                 z3="1.413995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.783031"
                                 y3="-1.598448"
                                 z3="0.137817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.834741"
                                 y3="-0.738781"
                                 z3="-0.402001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.109836"
                                 y3="-0.669892"
                                 z3="-0.811393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.600959"
                                 y3="-2.269994"
                                 z3="0.356528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.205141"
                                 y3="1.011948"
                                 z3="-2.435343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.464097"
                                 y3="-0.967451"
                                 z3="-1.587449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 9 Br 1 F 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.14281919999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.580911 0.000000 6.627448 2.614138 0.000000 5.607747 2.616342 2.102025 0.000000 6.809159 11.002498 11.709372 11.605789 0.000000 7.802939 10.928254 10.542138 10.873982 4.688611 0.000000 8.235279 2.803836 3.002661 3.523551 13.714312 13.201078 0.000000 8.550514 3.911803 2.683608 3.026994 14.226536 13.156118 2.110087 0.000000 5.285793 6.810901 6.979654 7.560196 5.348661 4.664937 9.173198 9.637317 0.000000 6.957732 9.550522 9.837366 10.308328 3.391595 3.434097 11.995314 12.495210 2.864610 0.000000 2.975303 5.956274 6.523358 6.440120 5.216378 5.499973 8.604375 9.011232 2.332340 4.223464 0.000000 4.871097 8.229579 8.511859 8.616025 3.421780 3.407275 10.790182 11.105009 2.335549 2.321364 2.372548 0.000000 2.848058 4.541769 5.235068 5.184377 6.570437 6.680222 7.194597 7.678470 2.903424 5.339729 1.416923 3.721016 0.000000 4.166020 1.748867 3.096612 3.058867 9.296781 9.247376 4.447391 5.182602 5.190783 7.896619 4.209540 6.489046 2.794761 0.000000 1.897549 4.006151 5.033831 4.447829 7.327741 7.750150 6.725828 7.183156 4.304629 6.585805 2.417230 4.769579 1.416592 2.396674 0.000000 4.168558 4.022446 4.505018 4.996772 7.404818 7.078832 6.469670 7.058377 2.790941 5.565603 2.493467 4.406379 1.408695 2.419936 2.434635 0.000000 2.871420 2.720939 4.072515 3.336784 8.679186 8.975083 5.424824 5.976581 5.281066 7.769940 3.709760 6.076962 2.448358 1.398391 1.391260 2.824684 0.000000 4.685686 2.724535 3.377830 4.026081 8.740649 8.395943 5.090947 5.814396 4.127593 6.918951 3.747869 5.788418 2.424082 1.400721 2.788771 1.392944 2.439830 0.000000 6.262370 1.818023 1.342913 1.347644 11.899891 11.197478 2.362357 2.400054 7.504709 10.332530 6.695130 8.876078 5.336036 2.809223 4.806251 4.823442 3.598623 3.605010 0.000000 6.898876 10.645173 10.828340 10.943994 2.345554 2.346100 13.186661 13.438627 4.357749 2.400344 4.758631 2.416040 6.132679 8.904975 7.112420 6.781597 8.453136 8.171501 11.251760 0.000000 4.372612 6.904042 7.224101 7.468129 4.613699 4.417489 9.431497 9.833885 1.205453 2.903900 1.429632 1.437207 2.510121 5.185147 3.762579 2.996172 4.952216 4.386949 7.602207 3.788029 0.000000 6.243655 9.424252 9.674474 9.938115 2.828616 2.826478 11.941061 12.311755 2.944410 1.199326 3.708405 1.433489 4.994627 7.708178 6.122820 5.482217 7.401180 6.873772 10.115740 1.496737 2.530604 0.000000 7.195487 11.379143 11.797717 11.752493 1.328949 3.596019 14.021607 14.360113 5.385761 3.289610 5.443353 3.307453 6.850065 9.639420 7.680361 7.644452 9.054606 9.020221 12.101345 1.403331 4.686960 2.536468 0.000000 7.688717 11.340577 11.222462 11.389061 3.596111 1.327925 13.766954 13.829733 5.051006 3.311558 5.581251 3.297997 6.901660 9.613085 7.885921 7.483959 9.197710 8.850312 11.753645 1.403363 4.588071 2.534272 2.381717 0.000000 7.591257 2.722141 2.427987 2.386874 13.390639 12.730662 1.353603 1.353433 8.985857 11.820860 8.203429 10.407490 6.826121 4.169315 6.225427 6.279231 4.930273 4.985624 1.546793 12.790271 9.119061 11.638173 13.626593 13.299128 0.000000 8.174022 12.626586 12.980423 12.851785 2.344729 4.112100 15.267932 15.519276 6.706674 4.567475 6.674633 4.566705 8.091142 10.882270 8.838695 8.942219 10.226197 10.312747 13.281738 2.461209 5.985023 3.833359 1.396548 2.784233 14.811917 0.000000 8.621236 12.591911 12.449146 12.513787 4.111558 2.344557 15.030154 15.019882 6.435637 4.583897 6.790604 4.560108 8.136508 10.859230 9.022440 8.803151 10.356607 10.162002 12.959597 2.460940 5.906775 3.832081 2.782687 1.397527 14.505463 2.433512 0.000000 8.833834 13.182611 13.271705 13.198972 3.610950 3.610403 15.732528 15.819930 7.142293 5.081210 7.257835 5.066458 8.658631 11.435022 9.445717 9.450720 10.820673 10.821819 13.672659 2.829646 6.491846 4.324572 2.402535 2.403509 15.215860 1.399418 1.398552 0.000000 5.028351 4.884887 5.100261 5.885598 7.159957 6.532795 7.136086 7.717131 2.075885 4.889739 2.762629 4.120574 2.180464 3.415503 3.436521 1.098774 3.923435 2.161434 5.616943 6.363243 2.698556 4.981915 7.327744 7.022008 7.040068 8.650481 8.388099 9.108613 0.000000 3.000962 2.878356 4.405940 3.168719 9.359307 9.830676 5.374117 5.874486 6.322701 8.722037 4.580972 6.929609 3.441427 2.175048 2.164069 3.919450 1.094771 3.434374 3.636160 9.253814 5.903323 8.286487 9.768801 9.998907 4.765755 10.882671 11.094885 11.496128 5.018199 0.000000 5.780864 2.874197 3.186394 4.359936 9.468428 8.882689 4.746642 5.568094 4.554881 7.346254 4.641952 6.483288 3.415072 2.172034 3.883983 2.154352 3.430920 1.095225 3.638180 8.800905 5.053396 7.443226 9.720401 9.433460 4.857080 11.035384 10.778748 11.506643 2.479004 4.338038 0.000000 2.396285 6.457002 7.156552 6.793905 4.845226 5.644192 9.162091 9.532852 3.216927 4.572773 1.029557 2.497176 2.103705 4.740377 2.567643 3.392621 3.956627 4.526956 7.196516 4.659029 2.122782 3.863586 5.131683 5.528789 8.682516 6.272010 6.608382 6.922619 3.776168 4.643643 5.498313 0.000000 4.474386 8.442051 8.712421 8.592832 3.400614 3.508441 11.031619 11.234789 3.194261 3.198919 2.536477 1.025067 3.925626 6.694853 4.733227 4.846302 6.093970 6.175540 9.003475 2.497844 2.128365 2.113914 3.193797 3.250379 10.538264 4.285218 4.328798 4.747602 4.750255 6.835803 6.972316 2.289093 0.000000 7.625071 3.151890 3.370467 2.622279 13.760484 13.334724 2.025621 2.022776 9.639844 12.429679 8.624621 10.898942 7.262931 4.615932 6.467176 6.894630 5.123021 5.642956 2.247861 13.285341 9.658706 12.181972 14.043147 13.830615 1.117574 15.198693 14.999087 15.642099 7.750556 4.718133 5.666435 8.991457 10.952448 0.000000 8.605155 13.254521 13.760661 13.537797 2.605117 5.203067 15.948470 16.262571 7.535967 5.377950 7.348569 5.382353 8.754887 11.523846 9.410998 9.671102 10.798058 11.023134 13.985235 3.445773 6.767777 4.704757 2.169401 3.875186 15.499771 1.090971 3.423201 2.168679 9.434340 11.395801 11.781073 6.854411 5.063281 15.835196 0.000000 9.348416 13.195088 12.857566 12.961865 5.202776 2.603754 15.541020 15.405605 7.102883 5.402562 7.534589 5.372002 8.828753 11.484505 9.715477 9.440950 11.016207 10.770731 13.436442 3.445363 6.643952 4.702674 3.873892 2.169502 14.974897 3.423736 1.091223 2.168364 9.002681 11.753379 11.350166 7.394513 5.128346 15.492396 4.326934 0.000000 9.702705 14.194509 14.256035 14.128314 4.498767 4.498290 16.742478 16.779573 8.226818 6.151848 8.282266 6.134534 9.681406 12.449004 10.415578 10.505784 11.792343 11.869412 14.649497 3.922909 7.562188 5.417555 3.395535 3.396651 16.190420 2.159367 2.158972 1.093272 10.182513 12.429395 12.567794 7.897688 5.757363 16.594760 2.494128 2.494377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3155006 0.0439283 0.0414412</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="307">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="307">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  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  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="307">1.21311 0.79973 1.28145 1.08080 1.31975 0.44307 0.27402 0.50318 0.01748 0.00962 0.01702 0.74103 1.22736 0.97744 1.00758 1.08024 0.84098 1.79227 1.81004 1.79564 0.21135 0.20835 0.21112 0.62909 0.85805 0.66800 0.31025 0.85148 0.48955 1.13096 0.86128 1.02809 0.89926 1.35343 1.18588 1.40116 0.44600 0.32758 0.46927 1.13095 0.86130 1.02613 0.90041 1.37610 1.32869 1.23852 0.46203 0.43417 0.36107 1.13092 0.86135 1.02530 0.90349 1.38565 1.33173 1.23168 0.46591 0.43317 0.37488 1.13092 0.86135 1.02579 0.90369 1.34451 1.22342 1.38039 0.44056 0.36689 0.46209 1.13096 0.86132 1.02657 0.90733 1.38857 1.36509 1.18755 0.47497 0.45983 0.34116 1.13097 0.86132 1.02717 0.90710 1.36263 1.27188 1.30418 0.46223 0.39710 0.41908 1.13244 0.85921 0.97568 0.83375 1.29370 1.08066 1.04224 0.39613 0.22572 0.33369 1.13249 0.85915 0.98297 0.83108 1.32740 1.03116 1.04049 0.40403 0.26606 0.23183 1.15913 0.83113 0.81893 0.76366 0.95535 0.99835 1.16405 0.15950 0.18881 0.47646 1.15923 0.83103 0.82955 0.73889 0.95433 1.07166 1.07328 0.13606 0.34523 0.34736 1.17436 0.81401 0.76667 0.27423 0.82065 0.93282 0.82945 -0.09462 -0.30509 0.10730 1.17427 0.81399 0.74097 0.60029 0.85227 0.92972 0.86187 -0.01829 0.09703 0.23066 1.17438 0.81389 0.73403 0.75701 0.92653 0.80165 0.85745 0.20108 -0.02856 0.25173 1.17432 0.81404 0.75321 0.54317 0.93883 0.91457 0.78683 0.00828 0.13485 0.21081 1.17438 0.81394 0.75785 0.50250 0.91377 0.92590 0.78443 -0.01021 0.13376 0.17745 1.17440 0.81395 0.75755 0.53450 0.92857 0.91776 0.76763 -0.05070 0.14288 0.20945 1.17455 0.81388 0.78677 0.50881 0.91608 0.70818 0.82910 0.08435 0.10354 0.12384 1.17417 0.81391 0.74166 0.45847 0.90008 0.88934 0.88484 0.07640 0.11649 0.12028 1.17444 0.81433 0.79337 0.12538 0.84937 0.85743 0.80134 0.08085 0.06620 0.12320 1.17445 0.81398 0.78889 0.24213 0.88008 0.80357 0.83431 0.07778 0.10302 0.09044 1.17441 0.81384 0.78330 0.27178 0.91503 0.85546 0.76100 -0.01152 0.05814 0.09820 1.17441 0.81382 0.78329 0.27721 0.88102 0.75749 0.89202 0.00509 0.09377 0.04806 1.17457 0.81398 0.79882 0.43055 0.90345 0.89335 0.66308 0.05820 0.11085 0.03698 1.17429 0.81414 0.74791 0.54002 0.87749 0.90034 0.87495 0.13410 0.20048 0.14028 1.17430 0.81414 0.74837 0.53992 0.87329 0.88806 0.89084 0.11592 0.15171 0.20621 1.17440 0.81413 0.75905 0.50480 0.89824 0.85763 0.85622 0.15133 0.03595 0.07304 0.49874 0.18249 0.50924 0.21909 0.51098 0.22396 0.48334 0.22683 0.49042 0.18433 0.50466 0.27830 0.50953 0.22422 0.50933 0.22403 0.51429 0.24133</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1265 -6.0458 -3.6312</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1710</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.7847 -176.5167 -182.4339</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3146 19.1239 0.1740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.7937 -7.9383 -13.8554 1.3146 19.1239 0.1740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-503.0640 101.6202 -48.5118 -44.2794 -161.9558 -141.7386 -62.6095 37.3506 -17.9003 29.3302</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22298.3436 -1965.6963 -1136.5061 -679.8887 650.1308 -148.3951 22.8479 177.1534 -18.1855 -4498.9751 -4454.6373 -544.8777 70.3298 68.9166 -75.6925</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.983732"
                                 y3="-2.950813"
                                 z3="-1.15544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.654617"
                                 y3="-0.404275"
                                 z3="0.915899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.527237"
                                 y3="1.8502"
                                 z3="-0.646683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.489223"
                                 y3="-0.10296"
                                 z3="-1.809989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-6.436472"
                                 y3="-0.465474"
                                 z3="2.231255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.965491"
                                 y3="0.210878"
                                 z3="-1.898209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="8.248476"
                                 y3="1.050028"
                                 z3="0.274016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="7.894473"
                                 y3="1.468286"
                                 z3="-1.956784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.153081"
                                 y3="1.097649"
                                 z3="1.848337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.020912"
                                 y3="0.897857"
                                 z3="2.157545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.418695"
                                 y3="-0.650035"
                                 z3="0.438328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.686629"
                                 y3="-0.136685"
                                 z3="0.514975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.981602"
                                 y3="-0.551376"
                                 z3="0.569839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.818794"
                                 y3="-0.44181"
                                 z3="0.743172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.808671"
                                 y3="-1.509632"
                                 z3="-0.089386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.626176"
                                 y3="0.465594"
                                 z3="1.330836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.209008"
                                 y3="-1.470511"
                                 z3="-0.009736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.030004"
                                 y3="0.519772"
                                 z3="1.409872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.066703"
                                 y3="0.537634"
                                 z3="-0.660117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.128614"
                                 y3="-0.059852"
                                 z3="0.224277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.389577"
                                 y3="0.189557"
                                 z3="1.020978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.914984"
                                 y3="0.296261"
                                 z3="1.065989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.373885"
                                 y3="-0.357976"
                                 z3="0.842396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.170857"
                                 y3="-0.038085"
                                 z3="-1.19195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.59546"
                                 y3="0.572629"
                                 z3="-0.89916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.560911"
                                 y3="-0.586221"
                                 z3="0.126172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.322954"
                                 y3="-0.249414"
                                 z3="-1.960891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.531843"
                                 y3="-0.521565"
                                 z3="-1.283312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.00675"
                                 y3="1.195866"
                                 z3="1.854047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.815717"
                                 y3="-2.21773"
                                 z3="-0.52564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.50954"
                                 y3="1.312041"
                                 z3="1.99136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.741025"
                                 y3="-1.452613"
                                 z3="-0.113543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.735069"
                                 y3="-0.600058"
                                 z3="-0.39693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.997436"
                                 y3="-0.423857"
                                 z3="-1.150977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.478828"
                                 y3="-0.812038"
                                 z3="0.674656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.265259"
                                 y3="-0.198855"
                                 z3="-3.050949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.449036"
                                 y3="-0.689319"
                                 z3="-1.85495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 9 Br 1 F 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.14281919999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.708981 0.000000 6.629630 2.746005 0.000000 5.370116 2.747474 2.273667 0.000000 8.526784 12.162579 12.520991 12.597035 0.000000 5.919697 10.042116 9.714195 9.460333 4.859597 0.000000 8.415853 3.042222 2.982131 3.644988 14.892120 12.433975 0.000000 8.241901 4.095821 2.732404 2.876732 15.055069 11.926578 2.297113 0.000000 5.475280 7.033489 7.170643 7.677567 5.523061 4.767874 9.532578 9.822147 0.000000 7.129839 9.841397 9.996890 10.353050 2.774714 4.113898 12.414054 12.618618 2.891363 0.000000 3.130572 6.097015 6.540836 6.344898 6.281902 4.333629 8.833860 8.906886 2.362594 4.281080 0.000000 4.917433 8.355161 8.530226 8.500068 4.137033 2.753135 11.001948 10.983863 2.377646 2.355552 2.326569 0.000000 2.955316 4.688119 5.283019 5.116963 7.602336 5.580863 7.447111 7.632211 2.985082 5.444836 1.409916 3.692004 0.000000 4.235257 1.844313 3.178645 3.069819 10.362694 8.246090 4.697635 5.248751 5.320796 8.078128 4.253540 6.516571 2.844593 0.000000 1.973321 4.125981 5.042498 4.299497 8.628906 6.290703 6.939382 7.027956 4.395983 6.695427 2.445107 4.738982 1.427191 2.423632 0.000000 4.273890 4.142123 4.587591 5.011105 8.166023 6.462070 6.731515 7.148804 2.896821 5.723626 2.494533 4.430423 1.424366 2.444648 2.439642 0.000000 2.907883 2.823945 4.099635 3.210995 9.953262 7.607025 5.641797 5.863541 5.392189 7.910627 3.746221 6.067367 2.478316 1.413130 1.403146 2.837427 0.000000 4.776297 2.826034 3.497947 4.099154 9.552986 7.744402 5.366917 5.991421 4.245515 7.100519 3.769067 5.823372 2.459463 1.411141 2.803196 1.407094 2.451235 0.000000 6.184755 1.881710 1.419166 1.437376 12.872282 10.113583 2.428021 2.426562 7.663631 10.479931 6.684125 8.857560 5.343873 2.825177 4.758978 4.866967 3.552754 3.675148 0.000000 6.900873 10.810876 10.860664 10.811039 2.429606 2.435384 13.423146 13.292593 4.447723 2.425229 4.751575 2.460427 6.139686 8.970577 7.094094 6.864965 8.459353 8.264662 11.246078 0.000000 4.497923 7.069961 7.306240 7.444315 5.231156 3.893256 9.705175 9.833402 1.251034 2.952524 1.409612 1.429971 2.524876 5.253849 3.787999 3.044170 4.996516 4.448929 7.651362 3.831101 0.000000 6.282965 9.596381 9.721291 9.842243 2.880276 2.965858 12.212499 12.246390 2.980335 1.250853 3.676067 1.414183 4.994117 7.775621 6.111985 5.550069 7.418215 6.957087 10.132708 1.519274 2.528061 0.000000 8.052868 12.028816 12.195496 12.158681 1.394419 3.692543 14.700986 14.654580 5.512491 2.973755 5.976024 3.708374 7.363076 10.193507 8.315573 8.057159 9.684818 9.461797 12.562958 1.421847 5.017471 2.554255 0.000000 6.809133 11.034854 10.877139 10.678179 3.674612 1.419046 13.542952 13.174103 5.164858 3.662988 5.061159 3.015743 6.420290 9.204429 7.217680 7.267585 8.583217 8.621763 11.264859 1.417024 4.387135 2.605243 2.384988 0.000000 7.496351 2.831193 2.444070 2.392126 14.414308 11.609676 1.425019 1.417808 9.184844 12.016211 8.216476 10.403089 6.867639 4.241409 6.203103 6.373123 4.920006 5.116426 1.547729 12.789222 9.195899 11.680261 14.108213 12.784270 0.000000 8.957943 13.240353 13.335407 13.201828 2.389627 4.202443 15.894524 15.729864 6.845549 4.342874 7.149319 4.910385 8.554097 11.397334 9.417442 9.325239 10.807016 10.725604 13.696465 2.490533 6.283938 3.867146 1.405027 2.783928 15.235151 0.000000 7.831601 12.319177 12.106302 11.814049 4.199245 2.402796 14.798984 14.320816 6.561431 4.855630 6.385689 4.400623 7.736428 10.497811 8.438839 8.633387 9.805936 9.971535 12.482590 2.497467 5.781215 3.906160 2.805850 1.401163 13.983036 2.449858 0.000000 8.856219 13.369106 13.287969 13.038435 3.681734 3.692348 15.934668 15.568696 7.288187 5.116726 7.319659 5.182477 8.712852 11.530392 9.468206 9.574839 10.857640 10.949439 13.653963 2.874284 6.598702 4.389729 2.426161 2.411712 15.171688 1.411265 1.412300 0.000000 5.123718 5.004322 5.207361 5.933353 7.635699 6.306569 7.413526 7.876381 2.162071 5.045623 2.728279 4.148476 2.168566 3.438549 3.426329 1.091208 3.928510 2.178979 5.688357 6.471141 2.729294 5.064957 7.609970 6.997397 7.167961 8.919989 8.388513 9.257438 0.000000 2.992356 2.957737 4.414975 2.987043 10.760030 8.266153 5.564804 5.680769 6.427788 8.849809 4.617050 6.906094 3.465403 2.182610 2.172546 3.929481 1.092057 3.443467 3.560485 9.231461 5.939877 8.283548 10.447881 9.271102 4.712969 11.511488 10.427218 11.498615 5.020542 0.000000 5.869751 2.950206 3.364519 4.513495 10.106447 8.498082 5.047320 5.902533 4.669738 7.543664 4.657541 6.532306 3.447247 2.174766 3.896704 2.167908 3.440538 1.093515 3.764189 8.923137 5.118882 7.550607 10.089161 9.343746 5.059306 11.385833 10.711506 11.661806 2.509245 4.346069 0.000000 2.510964 6.562240 7.105203 6.596627 6.237840 4.043442 9.339408 9.300592 3.243856 4.630358 1.025958 2.431476 2.060748 4.748434 2.550447 3.371852 3.951437 4.520149 7.113718 4.615717 2.098685 3.811020 5.817316 4.773601 8.614858 6.878877 6.001526 6.953446 3.733707 4.638871 5.490103 0.000000 4.464400 8.494038 8.621591 8.359595 4.541570 2.103663 11.127049 10.940675 3.228950 3.228388 2.462872 1.024027 3.840658 6.654171 4.644080 4.810534 6.019938 6.144478 8.878896 2.531162 2.108151 2.082239 3.851690 2.623154 10.408999 4.854130 3.929612 4.878614 4.721594 6.748794 6.953790 2.187092 0.000000 7.455037 3.124286 3.395222 2.613122 14.824943 12.003037 2.065421 2.059158 9.748992 12.535308 8.567865 10.816982 7.224915 4.587938 6.372339 6.895178 5.032590 5.667784 2.212044 13.202917 9.654516 12.138338 14.509058 13.174007 1.103622 15.611523 14.344336 15.530150 7.779676 4.593016 5.747072 8.859758 10.760404 0.000000 9.872369 14.141384 14.317937 14.205025 2.591202 5.294922 16.835395 16.739455 7.661005 4.999572 8.065224 5.833625 9.464601 12.303385 10.339392 10.206568 11.726359 11.608939 14.668869 3.463028 7.168028 4.712764 2.159883 3.876325 16.210397 1.092886 3.451151 2.194263 9.767233 12.432720 12.246077 7.804179 5.846709 16.581644 0.000000 7.982111 12.564295 12.208279 11.820196 5.291699 2.604922 14.942008 14.299461 7.198492 5.776528 6.823556 5.052353 8.108722 10.776943 8.699272 9.050761 10.031341 10.335243 12.583155 3.469638 6.364254 4.766352 3.898109 2.163201 14.047951 3.452950 1.092754 2.198390 8.881798 10.586743 11.101999 6.381021 4.434752 14.390448 4.376758 0.000000 9.725265 14.376087 14.256412 13.950660 4.560438 4.573226 16.922315 16.485628 8.374875 6.182841 8.351469 6.255181 9.738355 12.542374 10.440818 10.629814 11.828992 11.995387 14.616419 3.967948 7.673288 5.482780 3.419314 3.407364 16.122404 2.173531 2.173698 1.093689 10.330657 12.430900 12.720341 7.939052 5.897729 16.463672 2.532756 2.537686 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3126678 0.0430111 0.0412097</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= 275 275 276 276 276 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 17955 NPrTT= 92834 LenC2= 12459 LenP2D= 38331.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 307 RedAO= T EigKep= 5.61D-04 NBF= 307</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 274 276 276 277 277 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.29897246186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1882.88601949969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.412952962166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.62034622707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.734326727381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.72724260999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106896382913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.78597697397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058734363986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79526993306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009292959087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79603359739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000763664334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79609829650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064699102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611610742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017810929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611756155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001454124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611782956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611785945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611786355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611786433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611786434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79611786442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-1883.79611786</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.869389040416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.614289931377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.272034335035e+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=      305055 IEndB=      305055 NGot=   939524096 MDV=   939330238</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330238 LenY=   939235548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.62347953e+00 -2.37859660e+00 -1.42863036e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">35 16 9 9 9 9 9 9 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005009412 -0.027318862 -0.010088227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035652124 -0.012839886 0.042421351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013771493 0.068112642 -0.008920385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011049441 -0.048679298 -0.054204384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021876787 -0.031351365 0.047655924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031077190 0.047957723 -0.019758141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014717444 0.009660278 0.062782882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014548064 0.029193324 -0.052989909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011646905 0.060147293 0.026469559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003831634 0.047865825 0.057744399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012008047 0.015513444 0.004977536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001258170 -0.001174033 0.000816768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017577989 -0.007060417 -0.004220634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014411029 0.003960107 -0.006818936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002739000 0.012158094 0.004542744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006952335 0.014896902 0.005059644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000405533 -0.011393335 -0.003908565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515342 0.006639319 0.002062399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020489723 -0.014499785 0.031827783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009324489 -0.001992452 -0.004075780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008981662 -0.062669998 -0.027096474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019581197 -0.047187408 -0.052877992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016974401 0.022391202 -0.035234536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023891251 -0.035585847 0.013206739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010000877 -0.033691417 -0.011271385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006124824 -0.005619380 0.001154454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004501741 0.003469959 -0.006167742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009177843 -0.003232900 -0.004510306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135902 -0.006503902 -0.002033417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163860 0.001538279 0.000681197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654933 -0.001796627 -0.000284590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003949137 0.004029249 0.001128557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250001 0.001291805 0.000776289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009014714 0.003286631 0.000009481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001286831 -0.001585912 0.002329971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001750921 0.002270810 -0.000857611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000457093 -0.000200063 -0.000328662</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068112642</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023161431</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">-1883.84790459459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797072030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066125706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84796984967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000870627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797120158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001351909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797123923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797131969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797132189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797132208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797132216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84797132213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1883.84797132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.867369995356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.539476410595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.235989074295e+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=      305055 IEndB=      305055 NGot=   939524096 MDV=   939330238</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330238 LenY=   939235548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="307">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307</array>
                     <array dataType="xsd:string" dictRef="x:label" size="307">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="307">-88.132324 -24.319656 -24.310855 -24.309303 -24.308328 -24.306981 -24.300927 -18.770135 -18.769584 -14.075015 -14.070746 -10.117848 -10.102017 -10.068939 -10.047652 -10.037605 -10.033557 -9.999403 -9.992337 -9.974236 -9.969464 -9.961189 -9.955049 -9.951698 -9.951109 -9.940880 -9.933880 -7.733631 -5.757399 -5.752127 -5.741999 -1.173841 -1.155638 -1.147049 -1.134637 -1.113803 -1.111595 -1.005949 -0.979528 -0.908360 -0.876385 -0.835438 -0.823949 -0.788182 -0.765696 -0.746123 -0.727212 -0.723791 -0.703075 -0.687318 -0.647610 -0.616050 -0.599938 -0.598467 -0.591160 -0.565247 -0.556245 -0.544091 -0.530729 -0.529859 -0.523273 -0.515538 -0.509635 -0.496950 -0.487091 -0.486211 -0.471852 -0.465660 -0.455442 -0.447457 -0.439678 -0.430226 -0.426142 -0.419555 -0.415057 -0.407965 -0.405446 -0.400095 -0.393723 -0.388374 -0.384972 -0.380597 -0.377858 -0.371695 -0.369764 -0.365132 -0.362159 -0.358311 -0.356773 -0.354361 -0.345076 -0.344430 -0.341886 -0.333605 -0.321882 -0.305222 -0.301240 -0.292417 -0.275308 -0.267248 -0.259281 -0.253790 -0.251546 -0.248640 -0.228534 -0.224758 -0.113373 -0.086019 -0.082659 -0.076984 -0.072247 -0.053182 -0.042005 -0.026960 -0.021958 -0.018970 -0.005984 0.004484 0.017884 0.036157 0.038762 0.051290 0.061330 0.062434 0.067967 0.071847 0.087143 0.091669 0.095677 0.101700 0.104468 0.110035 0.113983 0.115730 0.136161 0.145857 0.147418 0.153126 0.155307 0.168230 0.184838 0.189206 0.193045 0.214825 0.218855 0.223564 0.229534 0.234918 0.241036 0.242960 0.251479 0.256166 0.268507 0.269736 0.278634 0.279604 0.288546 0.292764 0.296053 0.298046 0.302690 0.305849 0.314400 0.317703 0.323041 0.329476 0.331662 0.337637 0.344548 0.346472 0.349891 0.351192 0.354579 0.356641 0.357389 0.364434 0.369538 0.378215 0.383619 0.386608 0.400693 0.402261 0.409655 0.418545 0.427828 0.432266 0.438849 0.446673 0.453050 0.455395 0.475582 0.478379 0.485215 0.490080 0.490622 0.506154 0.513098 0.517743 0.537359 0.553254 0.555319 0.564659 0.570136 0.587956 0.590403 0.599597 0.600179 0.625026 0.638541 0.665951 0.673883 0.695177 0.703613 0.707651 0.728755 0.748942 0.749266 0.754593 0.759609 0.777449 0.798970 0.813066 0.822312 0.835288 0.840155 0.842591 0.845775 0.853915 0.858614 0.867944 0.876142 0.892491 0.902862 0.915476 0.916785 0.927651 0.932962 0.946313 0.956285 0.962502 0.969681 0.978764 0.988560 0.999147 1.007120 1.013626 1.032591 1.038921 1.049724 1.064599 1.069081 1.082040 1.085935 1.094121 1.108435 1.118375 1.130237 1.157696 1.162508 1.198320 1.220740 1.260173 1.299124 1.332887 1.380799 1.396875 1.458208 1.661047 1.688908 1.703401 1.813061 1.864020 1.940274 1.945623 2.010057 5.111254 5.136261 5.201533 7.384710 8.121385 22.209837 22.244888 22.287969 22.373925 22.426871 22.476689 22.498993 22.505618 22.513198 22.550205 22.593455 22.614209 22.618341 22.669045 22.718178 22.752340 31.437384 31.487286 41.518552 41.527431 52.860963 52.904065 52.937409 52.958683 52.975149 52.976672 191.653516</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="307">121.095937 37.167752 37.167651 37.167301 37.168021 37.167878 37.167302 29.116503 29.116741 22.044287 22.044025 15.962704 15.961518 15.959615 15.957498 15.956469 15.956690 15.956564 15.956072 15.952595 15.955479 15.956067 15.954216 15.954177 15.953973 15.954520 15.954022 18.392285 17.451923 17.459909 17.473417 3.334647 3.560110 3.666745 3.652688 3.870496 3.903292 2.348391 2.616929 2.145970 2.068804 1.634951 1.538338 1.185215 1.836256 1.724009 1.920104 1.919582 1.533451 2.034501 1.900613 1.780102 2.044748 2.044043 1.788508 1.827999 1.720865 1.548756 2.010909 1.969949 2.373480 1.726972 2.453594 1.827439 1.851710 2.566695 2.211651 2.282085 1.454773 1.531066 1.828240 1.547140 1.665539 1.478616 2.500000 1.367995 1.980511 2.848764 1.643566 2.354062 2.063122 1.963753 3.071789 2.969795 3.132101 1.903086 3.009814 3.306698 2.588211 2.854468 1.461310 2.146199 2.491207 2.225369 2.477686 1.128848 1.741798 0.850137 1.657411 2.099652 1.787780 2.232976 1.298920 1.932334 1.783103 2.379452 1.893047 1.826941 1.561267 1.744910 1.443029 2.134069 2.650582 2.465589 2.990091 2.283310 2.248854 1.475427 2.632944 0.310254 0.671061 2.495756 1.200527 1.988358 2.713495 2.366519 2.699316 2.283362 2.180430 1.695207 1.870731 1.419739 1.601242 1.368124 2.178171 1.865675 2.258405 1.737829 1.811486 1.390532 1.390517 1.019165 1.402170 1.362122 1.642192 1.601988 1.623955 1.536272 1.529435 1.594193 1.676231 1.975432 1.819986 1.530752 1.663028 1.560543 1.828207 1.578436 1.715928 1.900484 1.545639 1.508444 1.642248 1.818337 1.654425 2.063460 1.700791 1.762105 1.541900 1.778039 2.055319 2.076340 1.769829 1.717638 1.994790 1.831056 1.954586 1.908852 2.019324 1.879121 1.886318 2.068266 1.923301 1.769591 1.461397 1.827547 1.950950 2.126821 2.365225 2.662527 2.151881 1.743751 1.782033 1.966729 2.546205 2.086555 2.331922 2.289742 2.923875 2.284739 2.469151 3.170995 2.855604 2.064143 2.327989 2.609659 2.516803 2.231500 2.430438 2.650769 2.772647 2.239517 2.505389 2.620566 2.689082 2.593224 2.666212 2.640439 2.725472 2.714197 3.322123 2.686592 2.940395 2.933709 3.029857 3.051883 3.054041 3.157687 2.996579 2.828684 3.065146 2.995420 3.018050 3.024735 3.076981 3.034274 3.035616 3.014667 2.893842 2.998362 3.145494 3.257702 3.109519 3.284421 3.085115 2.953407 3.008996 3.273151 3.042166 3.272697 3.066019 3.004966 2.895854 3.150277 2.748411 3.176092 3.380129 3.019948 3.198530 2.635830 3.534673 2.785377 3.141477 3.508579 2.838583 3.312595 3.787828 5.116513 5.066609 6.121441 6.371606 6.387028 6.462527 6.273610 6.453227 13.874047 13.828060 13.884121 29.091117 4.231469 57.406513 57.406925 57.404421 57.393404 57.377189 57.405544 57.406014 57.405436 57.399088 57.405713 57.396130 57.388838 57.394157 57.391910 57.383505 57.382270 80.072945 80.073242 105.846138 105.845051 135.448415 135.438713 135.436623 135.440139 135.433192 135.435584 495.246768</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.867369995356D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10970.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T09:29:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br S F F F F F F O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.040762 0.290164 -0.102936 -0.119373 -0.144092 -0.139598 -0.143355 -0.143655 -0.173219 -0.106652 -0.515366 -0.486621 0.680218 -0.282784 -0.489181 -0.278903 -0.173763 -0.196006 -0.049096 -0.175641 0.314090 0.191340 0.280362 0.273799 0.116166 -0.404012 -0.402751 -0.124796 0.318766 0.271675 0.265065 0.289834 0.325253 0.217034 0.266249 0.266643 0.244379</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="307">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="307">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <matrix cols="307"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br S F F F F F F O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.023273 0.264087 -0.133232 -0.159011 -0.157346 -0.207200 -0.173285 -0.164183 -0.199586 -0.151837 -0.493154 -0.486125 0.643596 -0.248792 -0.460648 -0.302330 -0.151444 -0.197408 0.034574 -0.113230 0.306973 0.236611 0.261018 0.282058 0.131712 -0.380718 -0.372579 -0.144900 0.319928 0.275664 0.264280 0.296474 0.334078 0.232900 0.270343 0.269244 0.250196</array>
                     </list>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.77117561e+00 -2.20654162e+00 -1.81161787e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5019 -5.6085 -4.6047</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5396</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.0799 -9.2005 -16.8794 -3.8883 28.2265 1.2577</array>
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               </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">-1883.8479713</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.085E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.524E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.3897351,-6.8403395,-12.5493957,-2.8908399,20.9856839,0.935083</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H9Br1F6N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7711756 -2.2065416 -1.8116179</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="0.9837323"
                        y3="-2.95081289"
                        z3="-1.15544015">
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009043 -0.000000910 0.000001282</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003555 -0.000004807 -0.000008478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005297 0.000003407 0.000033892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023978 -0.000001567 -0.000024303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001749 -0.000003770 0.000014649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004281 -0.000001652 -0.000020333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029962 0.000060096 -0.000003011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006624 0.000011034 0.000009026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002007 0.000029666 0.000011655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014870 -0.000018317 0.000005166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010929 -0.000002430 0.000013701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021858 0.000010448 0.000016977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003323 -0.000007203 0.000005935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014839 0.000000289 -0.000014119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000723 -0.000008478 -0.000006503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010354 -0.000003445 0.000006606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000083 0.000026446 0.000016790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000256 0.000014411 -0.000017989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009875 -0.000071535 0.000019726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016023 -0.000010909 -0.000014321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002297 -0.000000917 -0.000047856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007787 -0.000016541 0.000012362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007750 -0.000019167 0.000012318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006514 -0.000006394 0.000013622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007381 0.000012159 0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008327 -0.000015109 0.000000932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005678 0.000008729 -0.000001552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000223 0.000000548 0.000007801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003131 0.000005022 -0.000006666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007906 0.000004779 -0.000003671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000018261 0.000015079 0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000011331 0.000012426 -0.000003305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001879 0.000008996 -0.000011595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000007408 -0.000011535 -0.000002525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000283 0.000000418 -0.000004849</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="5.65461698"
                        y3="-0.40427468"
                        z3="0.91589897"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.52723723"
                        y3="1.85019981"
                        z3="-0.64668299"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.48922346"
                        y3="-0.10296005"
                        z3="-1.80998939"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-6.43647195"
                        y3="-0.46547447"
                        z3="2.23125547"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.96549137"
                        y3="0.21087795"
                        z3="-1.89820947"/>
                  <atom elementType="F"
                        id="a7"
                        x3="8.24847622"
                        y3="1.05002817"
                        z3="0.27401597"/>
                  <atom elementType="F"
                        id="a8"
                        x3="7.89447345"
                        y3="1.46828577"
                        z3="-1.95678433"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.15308144"
                        y3="1.09764916"
                        z3="1.84833699"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.02091201"
                        y3="0.89785711"
                        z3="2.15754536"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.41869531"
                        y3="-0.65003484"
                        z3="0.43832774"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.68662865"
                        y3="-0.13668535"
                        z3="0.5149751"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9816022"
                        y3="-0.55137567"
                        z3="0.56983864"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.81879404"
                        y3="-0.44180982"
                        z3="0.74317197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.8086707"
                        y3="-1.50963228"
                        z3="-0.08938603"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.62617567"
                        y3="0.46559438"
                        z3="1.33083557"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.20900777"
                        y3="-1.47051092"
                        z3="-0.00973642"/>
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                        id="a18"
                        x3="3.03000359"
                        y3="0.51977157"
                        z3="1.40987197"/>
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                        id="a20"
                        x3="-5.12861395"
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                        z3="0.22427682"/>
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                        id="a21"
                        x3="-1.38957668"
                        y3="0.18955689"
                        z3="1.02097771"/>
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                        id="a22"
                        x3="-3.91498355"
                        y3="0.29626077"
                        z3="1.06598901"/>
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                        id="a23"
                        x3="-6.37388542"
                        y3="-0.35797585"
                        z3="0.84239583"/>
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                        id="a24"
                        x3="-5.17085707"
                        y3="-0.03808514"
                        z3="-1.1919498"/>
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                        id="a25"
                        x3="7.59546035"
                        y3="0.57262926"
                        z3="-0.89915957"/>
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                        id="a26"
                        x3="-7.56091081"
                        y3="-0.58622076"
                        z3="0.12617197"/>
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                        id="a27"
                        x3="-6.32295423"
                        y3="-0.24941368"
                        z3="-1.96089061"/>
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                        id="a28"
                        x3="-7.53184256"
                        y3="-0.5215653"
                        z3="-1.28331152"/>
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                        id="a29"
                        x3="1.00675008"
                        y3="1.19586618"
                        z3="1.85404651"/>
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                        id="a30"
                        x3="3.8157172"
                        y3="-2.21772978"
                        z3="-0.52564013"/>
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                        id="a31"
                        x3="3.50953987"
                        y3="1.31204115"
                        z3="1.99136025"/>
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                        id="a32"
                        x3="-0.74102458"
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                        z3="-0.11354337"/>
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                        id="a33"
                        x3="-2.73506872"
                        y3="-0.60005806"
                        z3="-0.39692976"/>
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                        id="a34"
                        x3="7.99743641"
                        y3="-0.4238574"
                        z3="-1.15097669"/>
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                        id="a35"
                        x3="-8.47882842"
                        y3="-0.81203762"
                        z3="0.67465554"/>
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                        id="a36"
                        x3="-6.26525894"
                        y3="-0.19885456"
                        z3="-3.05094878"/>
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                        id="a37"
                        x3="-8.44903593"
                        y3="-0.68931869"
                        z3="-1.85494975"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.14281919999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180803</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H9BrF6N2O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.98373"
                        y3="-2.95081"
                        z3="-1.15544"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.65462"
                        y3="-0.40428"
                        z3="0.9159"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.52724"
                        y3="1.8502"
                        z3="-0.64668"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.48922"
                        y3="-0.10296"
                        z3="-1.80999"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-6.43647"
                        y3="-0.46547"
                        z3="2.23125"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.96549"
                        y3="0.21088"
                        z3="-1.89821"/>
                  <atom elementType="F"
                        id="a7"
                        x3="8.24848"
                        y3="1.05003"
                        z3="0.27402"/>
                  <atom elementType="F"
                        id="a8"
                        x3="7.89447"
                        y3="1.46829"
                        z3="-1.95678"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.15308"
                        y3="1.09765"
                        z3="1.84834"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.02091"
                        y3="0.89786"
                        z3="2.15754"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.4187"
                        y3="-0.65004"
                        z3="0.43833"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.68663"
                        y3="-0.13669"
                        z3="0.51498"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9816"
                        y3="-0.55138"
                        z3="0.56984"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.81879"
                        y3="-0.44181"
                        z3="0.74317"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.80867"
                        y3="-1.50963"
                        z3="-0.08939"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.62618"
                        y3="0.46559"
                        z3="1.33084"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.20901"
                        y3="-1.47051"
                        z3="-0.00974"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0300"
                        y3="0.51977"
                        z3="1.40987"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.0667"
                        y3="0.53763"
                        z3="-0.66012"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.12861"
                        y3="-0.05985"
                        z3="0.22428"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.38958"
                        y3="0.18956"
                        z3="1.02098"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.91498"
                        y3="0.29626"
                        z3="1.06599"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.37389"
                        y3="-0.35798"
                        z3="0.8424"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.17086"
                        y3="-0.03809"
                        z3="-1.19195"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.59546"
                        y3="0.57263"
                        z3="-0.89916"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.56091"
                        y3="-0.58622"
                        z3="0.12617"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.32295"
                        y3="-0.24941"
                        z3="-1.96089"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.53184"
                        y3="-0.52157"
                        z3="-1.28331"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.00675"
                        y3="1.19587"
                        z3="1.85405"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.81572"
                        y3="-2.21773"
                        z3="-0.52564"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.50954"
                        y3="1.31204"
                        z3="1.99136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.74103"
                        y3="-1.45261"
                        z3="-0.11354"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.73507"
                        y3="-0.60006"
                        z3="-0.39693"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.99744"
                        y3="-0.42386"
                        z3="-1.15098"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.47883"
                        y3="-0.81204"
                        z3="0.67466"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.26526"
                        y3="-0.19886"
                        z3="-3.05095"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.44904"
                        y3="-0.68932"
                        z3="-1.85495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
               </bondArray>
               <formula concise="C 16 H 9 Br 1 F 6 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.14281919999974</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/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/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-12236.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=000180803-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">000180803</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 32 19 19 19 19 19 19 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 1 1 1 1 1 1 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000109 0.000035 0.122574 0.028231</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">-3.544068e-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">2552.2694063686</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">307</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">715</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">307</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.983732"
                                 y3="-2.950813"
                                 z3="-1.15544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.654617"
                                 y3="-0.404275"
                                 z3="0.915899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.527237"
                                 y3="1.8502"
                                 z3="-0.646683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.489223"
                                 y3="-0.10296"
                                 z3="-1.809989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-6.436472"
                                 y3="-0.465474"
                                 z3="2.231255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.965491"
                                 y3="0.210878"
                                 z3="-1.898209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="8.248476"
                                 y3="1.050028"
                                 z3="0.274016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="7.894473"
                                 y3="1.468286"
                                 z3="-1.956784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.153081"
                                 y3="1.097649"
                                 z3="1.848337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.020912"
                                 y3="0.897857"
                                 z3="2.157545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.418695"
                                 y3="-0.650035"
                                 z3="0.438328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.686629"
                                 y3="-0.136685"
                                 z3="0.514975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.981602"
                                 y3="-0.551376"
                                 z3="0.569839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.818794"
                                 y3="-0.44181"
                                 z3="0.743172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.808671"
                                 y3="-1.509632"
                                 z3="-0.089386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.626176"
                                 y3="0.465594"
                                 z3="1.330836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.209008"
                                 y3="-1.470511"
                                 z3="-0.009736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.030004"
                                 y3="0.519772"
                                 z3="1.409872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.066703"
                                 y3="0.537634"
                                 z3="-0.660117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.128614"
                                 y3="-0.059852"
                                 z3="0.224277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.389577"
                                 y3="0.189557"
                                 z3="1.020978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.914984"
                                 y3="0.296261"
                                 z3="1.065989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.373885"
                                 y3="-0.357976"
                                 z3="0.842396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.170857"
                                 y3="-0.038085"
                                 z3="-1.19195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.59546"
                                 y3="0.572629"
                                 z3="-0.89916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.560911"
                                 y3="-0.586221"
                                 z3="0.126172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.322954"
                                 y3="-0.249414"
                                 z3="-1.960891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.531843"
                                 y3="-0.521565"
                                 z3="-1.283312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.00675"
                                 y3="1.195866"
                                 z3="1.854047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.815717"
                                 y3="-2.21773"
                                 z3="-0.52564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.50954"
                                 y3="1.312041"
                                 z3="1.99136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.741025"
                                 y3="-1.452613"
                                 z3="-0.113543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.735069"
                                 y3="-0.600058"
                                 z3="-0.39693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.997436"
                                 y3="-0.423857"
                                 z3="-1.150977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.478828"
                                 y3="-0.812038"
                                 z3="0.674656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.265259"
                                 y3="-0.198855"
                                 z3="-3.050949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.449036"
                                 y3="-0.689319"
                                 z3="-1.85495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 9 Br 1 F 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.14281919999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.708981 0.000000 6.629630 2.746005 0.000000 5.370116 2.747474 2.273667 0.000000 8.526784 12.162579 12.520991 12.597034 0.000000 5.919696 10.042116 9.714195 9.460333 4.859596 0.000000 8.415853 3.042222 2.982131 3.644988 14.892120 12.433975 0.000000 8.241901 4.095821 2.732404 2.876733 15.055068 11.926578 2.297113 0.000000 5.475280 7.033489 7.170642 7.677566 5.523061 4.767874 9.532577 9.822146 0.000000 7.129838 9.841397 9.996890 10.353049 2.774713 4.113897 12.414053 12.618617 2.891363 0.000000 3.130571 6.097015 6.540836 6.344897 6.281902 4.333629 8.833859 8.906885 2.362593 4.281080 0.000000 4.917434 8.355162 8.530226 8.500068 4.137033 2.753134 11.001948 10.983863 2.377647 2.355552 2.326570 0.000000 2.955316 4.688120 5.283019 5.116963 7.602335 5.580862 7.447111 7.632211 2.985082 5.444835 1.409915 3.692005 0.000000 4.235257 1.844313 3.178645 3.069818 10.362694 8.246089 4.697635 5.248751 5.320795 8.078128 4.253540 6.516571 2.844593 0.000000 1.973322 4.125980 5.042498 4.299496 8.628906 6.290703 6.939381 7.027955 4.395982 6.695427 2.445107 4.738983 1.427191 2.423632 0.000000 4.273890 4.142123 4.587591 5.011104 8.166023 6.462070 6.731515 7.148803 2.896821 5.723627 2.494533 4.430424 1.424367 2.444648 2.439642 0.000000 2.907883 2.823945 4.099635 3.210995 9.953262 7.607025 5.641797 5.863540 5.392189 7.910627 3.746221 6.067368 2.478317 1.413130 1.403146 2.837427 0.000000 4.776297 2.826034 3.497947 4.099153 9.552986 7.744402 5.366916 5.991420 4.245515 7.100520 3.769068 5.823373 2.459464 1.411141 2.803196 1.407095 2.451236 0.000000 6.184756 1.881710 1.419166 1.437376 12.872282 10.113583 2.428021 2.426562 7.663631 10.479931 6.684125 8.857560 5.343874 2.825177 4.758978 4.866967 3.552754 3.675148 0.000000 6.900873 10.810876 10.860664 10.811039 2.429605 2.435384 13.423146 13.292593 4.447723 2.425229 4.751576 2.460427 6.139686 8.970577 7.094094 6.864966 8.459353 8.264663 11.246078 0.000000 4.497923 7.069961 7.306240 7.444315 5.231155 3.893256 9.705175 9.833402 1.251033 2.952524 1.409613 1.429971 2.524876 5.253849 3.788000 3.044171 4.996517 4.448930 7.651363 3.831101 0.000000 6.282965 9.596382 9.721292 9.842242 2.880275 2.965858 12.212500 12.246390 2.980335 1.250853 3.676067 1.414183 4.994117 7.775621 6.111986 5.550070 7.418216 6.957088 10.132708 1.519274 2.528061 0.000000 8.052868 12.028816 12.195495 12.158680 1.394418 3.692543 14.700985 14.654579 5.512491 2.973754 5.976024 3.708373 7.363075 10.193507 8.315573 8.057159 9.684818 9.461797 12.562957 1.421847 5.017470 2.554254 0.000000 6.809132 11.034854 10.877139 10.678178 3.674612 1.419046 13.542952 13.174102 5.164858 3.662988 5.061159 3.015743 6.420290 9.204429 7.217680 7.267586 8.583217 8.621763 11.264859 1.417024 4.387135 2.605243 2.384989 0.000000 7.496350 2.831193 2.444070 2.392125 14.414308 11.609675 1.425020 1.417808 9.184844 12.016211 8.216475 10.403089 6.867639 4.241409 6.203102 6.373122 4.920006 5.116426 1.547729 12.789222 9.195899 11.680262 14.108212 12.784270 0.000000 8.957943 13.240353 13.335407 13.201828 2.389627 4.202443 15.894524 15.729863 6.845550 4.342874 7.149319 4.910384 8.554097 11.397334 9.417442 9.325240 10.807016 10.725604 13.696465 2.490534 6.283938 3.867145 1.405028 2.783928 15.235151 0.000000 7.831601 12.319177 12.106302 11.814049 4.199245 2.402796 14.798984 14.320815 6.561432 4.855630 6.385689 4.400623 7.736428 10.497811 8.438839 8.633387 9.805936 9.971535 12.482590 2.497467 5.781215 3.906160 2.805851 1.401163 13.983035 2.449859 0.000000 8.856219 13.369107 13.287970 13.038435 3.681734 3.692349 15.934668 15.568696 7.288188 5.116727 7.319660 5.182477 8.712853 11.530393 9.468207 9.574840 10.857641 10.949440 13.653964 2.874285 6.598703 4.389729 2.426162 2.411712 15.171688 1.411266 1.412300 0.000000 5.123718 5.004322 5.207361 5.933353 7.635698 6.306569 7.413526 7.876381 2.162071 5.045622 2.728279 4.148476 2.168566 3.438549 3.426329 1.091208 3.928510 2.178979 5.688358 6.471141 2.729294 5.064957 7.609969 6.997397 7.167962 8.919989 8.388513 9.257438 0.000000 2.992357 2.957737 4.414975 2.987043 10.760030 8.266153 5.564804 5.680769 6.427788 8.849809 4.617050 6.906094 3.465403 2.182610 2.172546 3.929481 1.092057 3.443468 3.560485 9.231461 5.939877 8.283548 10.447880 9.271102 4.712969 11.511488 10.427217 11.498616 5.020542 0.000000 5.869751 2.950205 3.364519 4.513494 10.106447 8.498082 5.047320 5.902533 4.669738 7.543664 4.657540 6.532307 3.447248 2.174765 3.896703 2.167908 3.440538 1.093514 3.764189 8.923137 5.118883 7.550608 10.089161 9.343746 5.059306 11.385834 10.711506 11.661806 2.509245 4.346069 0.000000 2.510964 6.562240 7.105204 6.596627 6.237839 4.043441 9.339408 9.300592 3.243856 4.630357 1.025958 2.431476 2.060748 4.748435 2.550448 3.371853 3.951437 4.520150 7.113718 4.615717 2.098685 3.811020 5.817316 4.773601 8.614858 6.878877 6.001526 6.953447 3.733707 4.638871 5.490103 0.000000 4.464400 8.494038 8.621592 8.359595 4.541569 2.103662 11.127049 10.940674 3.228950 3.228387 2.462873 1.024027 3.840658 6.654171 4.644080 4.810535 6.019938 6.144479 8.878896 2.531161 2.108152 2.082239 3.851690 2.623153 10.408999 4.854130 3.929611 4.878614 4.721594 6.748794 6.953790 2.187092 0.000000 7.455037 3.124286 3.395222 2.613122 14.824943 12.003036 2.065421 2.059158 9.748991 12.535308 8.567865 10.816982 7.224915 4.587938 6.372338 6.895178 5.032590 5.667783 2.212044 13.202917 9.654516 12.138338 14.509057 13.174006 1.103622 15.611522 14.344335 15.530150 7.779676 4.593016 5.747072 8.859758 10.760404 0.000000 9.872368 14.141384 14.317936 14.205024 2.591201 5.294922 16.835394 16.739455 7.661005 4.999572 8.065224 5.833624 9.464601 12.303384 10.339392 10.206568 11.726359 11.608939 14.668869 3.463027 7.168027 4.712764 2.159883 3.876325 16.210396 1.092886 3.451151 2.194264 9.767233 12.432720 12.246076 7.804178 5.846708 16.581643 0.000000 7.982111 12.564296 12.208279 11.820196 5.291699 2.604923 14.942008 14.299460 7.198492 5.776528 6.823557 5.052353 8.108722 10.776943 8.699272 9.050761 10.031342 10.335244 12.583155 3.469638 6.364254 4.766352 3.898109 2.163201 14.047951 3.452950 1.092754 2.198390 8.881799 10.586743 11.101999 6.381021 4.434752 14.390448 4.376758 0.000000 9.725265 14.376087 14.256412 13.950660 4.560438 4.573227 16.922315 16.485628 8.374876 6.182841 8.351470 6.255181 9.738355 12.542374 10.440818 10.629814 11.828993 11.995388 14.616419 3.967949 7.673288 5.482780 3.419315 3.407364 16.122404 2.173532 2.173698 1.093688 10.330657 12.430900 12.720341 7.939052 5.897729 16.463672 2.532756 2.537686 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H9BrF6N2O2S</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="0.45489"
                                 y3="2.649992"
                                 z3="-0.969075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.137626"
                                 y3="-0.613714"
                                 z3="-1.081683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.179345"
                                 y3="-1.231232"
                                 z3="1.593663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.106479"
                                 y3="0.996403"
                                 z3="1.144337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-6.990679"
                                 y3="-1.489195"
                                 z3="-1.338773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.311931"
                                 y3="0.795374"
                                 z3="2.010962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="7.819128"
                                 y3="-1.250349"
                                 z3="0.206477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="7.583011"
                                 y3="-0.060347"
                                 z3="2.157085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.631557"
                                 y3="-2.372539"
                                 z3="-0.336919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.516287"
                                 y3="-2.441227"
                                 z3="-0.520205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.913532"
                                 y3="-0.128703"
                                 z3="-0.514372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.157709"
                                 y3="-0.566866"
                                 z3="-0.084704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.482567"
                                 y3="-0.285999"
                                 z3="-0.632793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.31138"
                                 y3="-0.475219"
                                 z3="-0.864576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.294796"
                                 y3="0.868957"
                                 z3="-0.84073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.137194"
                                 y3="-1.548476"
                                 z3="-0.552582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.690596"
                                 y3="0.790601"
                                 z3="-0.96081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.537172"
                                 y3="-1.63755"
                                 z3="-0.66232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.660291"
                                 y3="-0.24935"
                                 z3="0.68888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.578651"
                                 y3="-0.43545"
                                 z3="0.334183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.871153"
                                 y3="-1.144773"
                                 z3="-0.320535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.388885"
                                 y3="-1.261523"
                                 z3="-0.124352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.862016"
                                 y3="-0.634337"
                                 z3="-0.244668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.557193"
                                 y3="0.500942"
                                 z3="1.397511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.198177"
                                 y3="-0.109902"
                                 z3="0.793404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.025126"
                                 y3="0.012789"
                                 z3="0.205339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.682362"
                                 y3="1.171115"
                                 z3="1.895628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.930898"
                                 y3="0.913122"
                                 z3="1.288017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.528135"
                                 y3="-2.442626"
                                 z3="-0.410179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.28589"
                                 y3="1.692338"
                                 z3="-1.11919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.025087"
                                 y3="-2.613504"
                                 z3="-0.590023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.246315"
                                 y3="0.835425"
                                 z3="-0.625288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.186206"
                                 y3="0.389257"
                                 z3="0.280873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.56643"
                                 y3="0.798034"
                                 z3="0.285445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.975498"
                                 y3="-0.191787"
                                 z3="-0.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.574319"
                                 y3="1.867102"
                                 z3="2.731116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.828425"
                                 y3="1.419034"
                                 z3="1.654968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 9 Br 1 F 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.14281919999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3126678 0.0430111 0.0412097</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= 17955 NPrTT= 92834 LenC2= 12459 LenP2D= 38331.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 307 RedAO= T EigKep= 5.61D-04 NBF= 307</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 273 274 274 274 274 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.32863257528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1882.13086750200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.197765073284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.07612247011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.945254968114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.78999032444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.713867854332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.82048860616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030498281713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84478563823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024297032073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84700198474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002216346509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84785481744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000852832699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84798212132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127303882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801471392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032592601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801829877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003584852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801946020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001161432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801950103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801951149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801951199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801951207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84801951210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1883.84801951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.867369872048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.539476426369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.235989128440e+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=      305551 IEndB=      305551 NGot=   939524096 MDV=   939329742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939329742 LenY=   939235052</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523415 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= 580000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.95D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 113 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.66D+02 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 9.37D-01 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.45D-03 3.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 4.18D-07 4.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 5.16D-11 5.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.05D-14 1.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 587 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 252.09 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">394.285 -16.947 216.426 -3.130 21.575 145.561</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">586.647 -23.881 475.702 4.066 70.033 274.375</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">PT4481.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T09:48:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-88.13232 -24.31966 -24.31086 -24.30929 -24.30832 -24.30698 -24.30094 -18.77015 -18.76957 -14.07501 -14.07074 -10.11785 -10.10202 -10.06893 -10.04766 -10.03762 -10.03357 -9.99940 -9.99234 -9.97425 -9.96947 -9.96120 -9.95505 -9.95171 -9.95111 -9.94088 -9.93388 -7.73363 -5.75740 -5.75212 -5.74199 -1.17384 -1.15564 -1.14705 -1.13465 -1.11380 -1.11159 -1.00595 -0.97953 -0.90836 -0.87638 -0.83545 -0.82395 -0.78818 -0.76569 -0.74613 -0.72721 -0.72379 -0.70307 -0.68732 -0.64761 -0.61605 -0.59994 -0.59846 -0.59116 -0.56525 -0.55624 -0.54409 -0.53073 -0.52986 -0.52327 -0.51554 -0.50963 -0.49696 -0.48710 -0.48621 -0.47185 -0.46566 -0.45545 -0.44746 -0.43968 -0.43022 -0.42614 -0.41955 -0.41506 -0.40796 -0.40545 -0.40009 -0.39372 -0.38837 -0.38497 -0.38060 -0.37785 -0.37169 -0.36976 -0.36513 -0.36215 -0.35831 -0.35677 -0.35436 -0.34508 -0.34444 -0.34189 -0.33360 -0.32188 -0.30521 -0.30124 -0.29241 -0.27531 -0.26725 -0.25928 -0.25379 -0.25154 -0.24864 -0.22853 -0.22476</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.11338 -0.08602 -0.08266 -0.07699 -0.07224 -0.05318 -0.04201 -0.02696 -0.02196 -0.01898 -0.00598 0.00448 0.01789 0.03614 0.03876 0.05128 0.06133 0.06243 0.06797 0.07185 0.08715 0.09168 0.09568 0.10170 0.10447 0.11003 0.11398 0.11572 0.13618 0.14585 0.14743 0.15314 0.15530 0.16822 0.18485 0.18921 0.19303 0.21480 0.21884 0.22358 0.22954 0.23493 0.24107 0.24297 0.25147 0.25618 0.26848 0.26974 0.27872 0.27962 0.28857 0.29278 0.29606 0.29805 0.30269 0.30584 0.31442 0.31770 0.32304 0.32946 0.33167 0.33762 0.34455 0.34642 0.34989 0.35119 0.35458 0.35665 0.35736 0.36442 0.36951 0.37821 0.38362 0.38657 0.40068 0.40225 0.40965 0.41854 0.42781 0.43226 0.43884 0.44666 0.45306 0.45539 0.47559 0.47838 0.48522 0.49006 0.49061 0.50612 0.51311 0.51775 0.53736 0.55326 0.55532 0.56465 0.57014 0.58794 0.59040 0.59961 0.60016 0.62503 0.63853 0.66593 0.67389 0.69518 0.70360 0.70766 0.72876 0.74894 0.74926 0.75459 0.75963 0.77744 0.79899 0.81305 0.82231 0.83529 0.84016 0.84259 0.84577 0.85392 0.85862 0.86795 0.87615 0.89251 0.90284 0.91547 0.91679 0.92764 0.93298 0.94630 0.95629 0.96252 0.96969 0.97876 0.98856 0.99915 1.00712 1.01361 1.03252 1.03891 1.04970 1.06462 1.06909 1.08205 1.08597 1.09413 1.10841 1.11836 1.13027 1.15769 1.16254 1.19831 1.22069 1.26015 1.29911 1.33288 1.38080 1.39692 1.45824 1.66104 1.68894 1.70339 1.81306 1.86402 1.94029 1.94562 2.01005 5.11125 5.13628 5.20154 7.38471 8.12142 22.20983 22.24489 22.28797 22.37394 22.42688 22.47668 22.49898 22.50562 22.51319 22.55021 22.59345 22.61421 22.61833 22.66905 22.71817 22.75234 31.43739 31.48730 41.51856 41.52742 52.86097 52.90407 52.93741 52.95869 52.97514 52.97667 191.65352</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br S F F F F F F O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.023250 0.264021 -0.133217 -0.159006 -0.157333 -0.207159 -0.173288 -0.164188 -0.199727 -0.151746 -0.493302 -0.486106 0.643903 -0.248688 -0.460668 -0.302499 -0.151568 -0.197434 0.034511 -0.113368 0.307295 0.236532 0.261005 0.281994 0.131780 -0.380724 -0.372510 -0.144910 0.319889 0.275692 0.264312 0.296464 0.334118 0.232895 0.270354 0.269223 0.250205</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br S F F F F F F O O N N 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="28">0.023250 0.264021 -0.133217 -0.159006 -0.157333 -0.207159 -0.173288 -0.164188 -0.199727 -0.151746 -0.196838 -0.151988 0.643903 -0.248688 -0.460668 0.017389 0.124124 0.066877 0.034511 -0.113368 0.307295 0.236532 0.261005 0.281994 0.364675 -0.110370 -0.103287 0.105296</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">-1.78544889e+00 2.84607815e+00 -3.21442784e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.94285096e+02 -1.69474991e+01 2.16426492e+02 -3.12996767e+00 2.15748177e+01 1.45560544e+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">-4.7323 -0.0013 0.0013 0.0014 2.5032 4.0756 6.3855 10.4355 16.1419</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">6.1442 10.2205 16.0790 20.9038 26.2149 38.8567 48.7141 51.3407 68.5625 80.3433 84.5738 112.4307 128.1617 141.0002 147.6047 162.4798 195.2436 222.8157 228.5523 228.6529 242.3990 265.0383 282.1325 294.0472 300.1546 328.0362 334.4023 348.7895 380.8413 385.4118 409.5603 423.2351 436.8413 439.9683 473.3412 486.5112 498.7976 517.0527 548.5958 562.8275 572.1110 576.3094 590.6952 620.3750 654.7532 657.1165 670.2440 704.7661 717.3138 727.0388 737.5333 759.1392 764.8621 804.4370 827.3481 858.2265 881.9713 883.2855 889.5105 898.5373 941.4298 953.3640 969.1366 971.4349 986.7846 997.2606 1004.5519 1008.3335 1052.1179 1087.8491 1101.9209 1143.8996 1147.5852 1160.4500 1167.6854 1202.8708 1228.4891 1232.3231 1246.8251 1297.2033 1300.2400 1321.0538 1348.9722 1375.5278 1392.2798 1435.3250 1444.5665 1448.6682 1461.4476 1507.9136 1563.7222 1575.0645 1596.9204 1619.7111 1643.2190 1686.4494 3086.6040 3163.4418 3169.1018 3183.5172 3184.0309 3193.6011 3193.7942 3461.7594 3511.0278</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">11.3308 15.9344 10.7330 11.5079 9.8720 12.6245 12.2593 13.8038 7.6640 8.2016 7.9026 13.5416 17.9785 6.9904 7.5651 7.6660 9.9858 10.2500 6.0616 8.7106 9.7653 15.2175 13.0412 10.4870 15.3114 9.4969 7.4946 11.8585 12.4589 11.9889 12.0161 6.1621 9.2790 3.5210 5.0685 9.9707 6.8386 9.0498 3.7277 5.8488 3.2687 5.0515 1.8301 8.6473 1.3225 7.8836 4.4529 6.6835 6.7771 4.4025 7.2019 3.2922 3.5709 2.5854 6.2903 1.3968 1.4535 1.3989 7.7502 6.9637 7.3059 9.4528 1.5367 4.4445 1.3442 9.0142 6.9897 5.5479 2.5571 2.5087 2.5104 3.5483 1.5967 2.4416 1.1857 2.6466 4.3737 2.9438 1.4784 1.8809 1.1502 1.3819 4.5110 11.1091 5.5950 2.8347 2.4081 3.1399 1.8253 2.6693 4.3771 7.0579 6.5663 8.4537 4.4115 7.0356 1.0879 1.0883 1.0910 1.0932 1.0933 1.0958 1.0997 1.0765 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0003 0.0010 0.0016 0.0030 0.0040 0.0112 0.0171 0.0214 0.0212 0.0312 0.0333 0.1009 0.1740 0.0819 0.0971 0.1192 0.2243 0.2998 0.1866 0.2683 0.3381 0.6298 0.6116 0.5342 0.8127 0.6021 0.4938 0.8500 1.0647 1.0493 1.1875 0.6503 1.0433 0.4016 0.6691 1.3905 1.0025 1.4255 0.6610 1.0916 0.6304 0.9885 0.3762 1.9608 0.3340 2.0057 1.1786 1.9559 2.0545 1.3711 2.3081 1.1178 1.2308 0.9857 2.5369 0.6062 0.6661 0.6430 3.6130 3.3126 3.8151 5.0621 0.8504 2.4712 0.7712 5.2820 4.1558 3.3234 1.6677 1.7492 1.7960 2.7356 1.2389 1.9372 0.9525 2.2562 3.8890 2.6339 1.3541 1.8648 1.1457 1.4209 4.8365 12.3842 6.3900 3.4408 2.9607 3.8824 2.2970 3.5760 6.3061 10.3162 9.8660 13.0668 7.0182 11.7896 6.1065 6.4168 6.4560 6.5275 6.5307 6.5846 6.6093 7.6011 7.8242</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.1489 0.5462 0.2613 0.4577 3.1076 0.6305 2.2950 0.4833 9.1274 1.2960 1.3584 1.2931 0.4086 1.2866 2.0437 1.3302 8.5621 3.3678 1.0567 2.3959 0.4450 4.4299 3.9261 0.8933 2.0157 4.0560 2.1210 6.0046 9.3378 0.6648 0.5013 0.7320 0.8880 8.6843 0.9189 20.3813 3.7347 31.1279 12.3031 2.0167 12.7638 3.7551 25.9878 5.6811 74.2844 17.5788 3.3393 32.7733 26.3053 41.5350 117.1627 4.2162 30.1326 75.6460 2.2916 35.0036 3.1029 0.5627 203.8101 54.7357 64.9533 68.7276 6.6989 30.5175 1.6451 178.0403 27.7516 28.6882 6.2394 16.9348 15.1814 126.6809 21.4276 672.6529 96.5635 15.5495 256.7627 10.9698 40.0270 22.6631 5.9759 22.9399 208.4125 1.9885 12.3192 47.1502 62.4913 89.1702 1369.1174 242.2655 57.4609 41.7515 132.9054 108.8451 66.4137 236.4730 13.7355 4.3514 1.8277 0.5107 0.9237 12.9258 1.1228 58.3427 36.5894</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">35 16 9 9 9 9 9 9 8 8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">-0.01 0.03 0.14 -0.01 0.04 -0.05 0.05 -0.08 -0.08 0.03 -0.06 0.03 0.01 -0.28 0.12 -0.05 0.26 -0.20 0.02 0.00 -0.14 0.06 -0.10 -0.07 0.02 0.00 0.04 0.03 -0.08 0.20 0.00 0.01 0.06 0.00 -0.02 0.03 0.00 0.01 0.04 0.00 0.03 -0.01 -0.01 0.02 0.07 0.01 0.01 0.00 -0.01 0.03 0.05 0.00 0.02 -0.03 0.03 -0.03 -0.04 -0.01 -0.01 -0.03 0.01 0.00 0.04 0.01 -0.04 0.08 -0.01 -0.12 0.00 -0.04 0.14 -0.16 0.03 -0.03 -0.07 -0.03 -0.09 -0.09 -0.06 0.18 -0.26 -0.05 0.06 -0.22 0.01 0.01 -0.02 -0.01 0.04 0.07 0.01 0.02 -0.07 0.00 0.01 0.10 -0.02 0.01 -0.05 0.01 0.00 -0.03 -0.02 -0.18 -0.07 -0.08 0.30 -0.35 -0.06 0.09 -0.29 0.05 -0.06 0.20 -0.02 -0.17 -0.02 0.00 0.31 0.09 0.11 0.23 -0.30 -0.02 0.08 -0.08 -0.02 -0.03 -0.01 -0.03 -0.11 0.09 0.07 0.33 -0.17 -0.06 -0.05 -0.08 -0.06 0.01 -0.05 -0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.01 -0.08 0.03 -0.02 -0.13 0.01 0.01 -0.09 0.09 -0.04 -0.10 -0.04 0.01 -0.11 0.08 -0.04 -0.12 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                  <atom elementType="H"
                        id="a36"
                        x3="-6.265259"
                        y3="-0.198855"
                        z3="-3.050949"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.449036"
                        y3="-0.689319"
                        z3="-1.85495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.14281919999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H9BrF6N2O2S/c17-8-6-7(28-16(22,23)14(20)21)4-5-11(8)24-15(27)25-13(26)12-9(18)2-1-3-10(12)19/h1-6,14,24-25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,5,6,7,8,3,4,11,12,10,9,2/E:(2,3)(9,10)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrSFFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s2;s1s13;s13;s14s15;s14s16;s2s3s4;;s9s11s12;s10s12s20;s5s20;s6s20;s7s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
